 Entering Gaussian System, Link 0=g16
 Input=28_pantolactone_Boat_STD_wB97XD-def2SVPDr.in
 Output=28_pantolactone_Boat_STD_wB97XD-def2SVPDr.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/wB97XD_def2SVPD/28_pantolactone_Boat_STD/Gau-42806.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/wB97XD_def2SVPD/28_pantolactone_Boat_STD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     42808.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                23-Jul-2021 
 ******************************************
 %NoSave
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=80GB
 %chk=28_pantolactone_Boat_STD_wB97XD-def2SVPDr
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Jul 23 18:18:23 2021, MaxMem= 10737418240 cpu:               1.6 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "28_pantolactone_Boat_STD_wB97XD-def2SVPDr.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  O                                                 1.011671000000     -1.084086000000     -0.813691000000
  C                                                 1.419413000000     -0.188289000000      0.111620000000
  O                                                 2.553619000000     -0.095356000000      0.484544000000
  C                                                 0.235828000000      0.696000000000      0.519965000000
  C                                                -0.979961000000     -0.126503000000      0.081048000000
  C                                                -0.385884000000     -0.883675000000     -1.120205000000
  O                                                 0.318123000000      1.909739000000     -0.219607000000
  H                                                 0.252519000000      0.889728000000      1.595205000000
  C                                                -2.196472000000      0.704842000000     -0.305200000000
  C                                                -1.329021000000     -1.118373000000      1.197513000000
  H                                                -0.452245000000     -0.301310000000     -2.040275000000
  H                                                -0.831807000000     -1.864662000000     -1.274620000000
  H                                                 1.179565000000      2.308118000000     -0.044321000000
  H                                                -1.948274000000      1.441050000000     -1.067010000000
  H                                                -2.593106000000      1.235162000000      0.562058000000
  H                                                -2.987301000000      0.056387000000     -0.689334000000
  H                                                -0.472039000000     -1.735350000000      1.475951000000
  H                                                -2.129645000000     -1.785340000000      0.874079000000
  H                                                -1.668393000000     -0.590170000000      2.089853000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     19 NQM=       19 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          16          12          16          12          12          12          16           1          12          12
 AtmWgt=  15.9949146  12.0000000  15.9949146  12.0000000  12.0000000  12.0000000  15.9949146   1.0078250  12.0000000  12.0000000
 NucSpn=           0           0           0           0           0           0           0           1           0           0
 AtZEff=   5.6000000   3.6000000   5.6000000   3.6000000   3.6000000   3.6000000   5.6000000   1.0000000   3.6000000   3.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000
 AtZNuc=   8.0000000   6.0000000   8.0000000   6.0000000   6.0000000   6.0000000   8.0000000   1.0000000   6.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19
 IAtWgt=           1           1           1           1           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1           1           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.085645
 Leave Link  101 at Fri Jul 23 18:18:23 2021, MaxMem= 10737418240 cpu:               2.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.011671   -1.084086   -0.813691
      2          6           0        1.419413   -0.188289    0.111620
      3          8           0        2.553619   -0.095356    0.484544
      4          6           0        0.235828    0.696000    0.519965
      5          6           0       -0.979961   -0.126503    0.081048
      6          6           0       -0.385884   -0.883675   -1.120205
      7          8           0        0.318123    1.909739   -0.219607
      8          1           0        0.252519    0.889728    1.595205
      9          6           0       -2.196472    0.704842   -0.305200
     10          6           0       -1.329021   -1.118373    1.197513
     11          1           0       -0.452245   -0.301310   -2.040275
     12          1           0       -0.831807   -1.864662   -1.274620
     13          1           0        1.179565    2.308118   -0.044321
     14          1           0       -1.948274    1.441050   -1.067010
     15          1           0       -2.593106    1.235162    0.562058
     16          1           0       -2.987301    0.056387   -0.689334
     17          1           0       -0.472039   -1.735350    1.475951
     18          1           0       -2.129645   -1.785340    0.874079
     19          1           0       -1.668393   -0.590170    2.089853
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    1.350891   0.000000
     3  O    2.245129   1.197553   0.000000
     4  C    2.355690   1.532836   2.449419   0.000000
     5  C    2.384139   2.400364   3.556679   1.532091   0.000000
     6  C    1.444741   2.293480   3.440544   2.360520   1.539235
     7  O    3.130005   2.392545   3.084425   1.423693   2.433454
     8  H    3.205469   2.173657   2.738434   1.092680   2.201001
     9  C    3.708235   3.747806   4.881329   2.568474   1.523227
    10  C    3.086253   3.098082   4.077963   2.489934   1.533670
    11  H    2.064049   2.854213   3.930947   2.832473   2.192955
    12  H    2.054304   3.130476   4.205498   3.304144   2.209294
    13  H    3.482408   2.512746   2.818583   1.951405   3.256785
    14  H    3.898943   3.922401   5.003489   2.800695   2.170919
    15  H    4.501779   4.281287   5.316490   2.880162   2.165119
    16  H    4.160279   4.485590   5.665934   3.501438   2.157858
    17  H    2.804996   2.798640   3.581491   2.706741   2.189093
    18  H    3.634307   3.965820   4.994071   3.446434   2.168504
    19  H    3.982118   3.689100   4.543924   2.782955   2.173528
                    6          7          8          9         10
     6  C    0.000000
     7  O    3.018255   0.000000
     8  H    3.305445   2.082851   0.000000
     9  C    2.542803   2.789676   3.105363   0.000000
    10  C    2.513246   3.727033   2.586870   2.516889   0.000000
    11  H    1.090909   2.965980   3.889984   2.658036   3.452477
    12  H    1.088589   4.084299   4.122902   3.066665   2.629755
    13  H    3.714256   0.965149   2.357815   3.746489   4.424477
    14  H    2.801471   2.464613   3.497833   1.088099   3.473066
    15  H    3.491605   3.088901   3.047015   1.091189   2.746059
    16  H    2.799417   3.818558   4.050927   1.092457   2.773111
    17  H    2.733642   4.097066   2.725847   3.478607   1.092065
    18  H    2.798369   4.565230   3.653863   2.756115   1.091079
    19  H    3.469214   3.940736   2.474809   2.773482   1.091074
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.781675   0.000000
    13  H    3.668208   4.792843   0.000000
    14  H    2.494227   3.495330   3.403098   0.000000
    15  H    3.703535   4.010545   3.968876   1.764103   0.000000
    16  H    2.894736   2.946039   4.780074   1.771866   1.763769
    17  H    3.797461   2.777012   4.624787   4.328445   3.762721
    18  H    3.675524   2.511490   5.343288   3.769657   3.071740
    19  H    4.315138   3.693763   4.589732   3.764302   2.553642
                   16         17         18         19
    16  H    0.000000
    17  H    3.771647   0.000000
    18  H    2.563551   1.764201   0.000000
    19  H    3.143475   1.766232   1.766152   0.000000
 Stoichiometry    C6H10O3
 Framework group  C1[X(C6H10O3)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.14D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.011671   -1.084086   -0.813691
      2          6           0        1.419413   -0.188289    0.111620
      3          8           0        2.553619   -0.095356    0.484544
      4          6           0        0.235828    0.696000    0.519965
      5          6           0       -0.979961   -0.126503    0.081048
      6          6           0       -0.385884   -0.883675   -1.120205
      7          8           0        0.318123    1.909739   -0.219607
      8          1           0        0.252519    0.889728    1.595205
      9          6           0       -2.196472    0.704842   -0.305200
     10          6           0       -1.329021   -1.118373    1.197513
     11          1           0       -0.452245   -0.301310   -2.040275
     12          1           0       -0.831807   -1.864662   -1.274620
     13          1           0        1.179565    2.308118   -0.044321
     14          1           0       -1.948274    1.441050   -1.067010
     15          1           0       -2.593106    1.235162    0.562058
     16          1           0       -2.987301    0.056387   -0.689334
     17          1           0       -0.472039   -1.735350    1.475951
     18          1           0       -2.129645   -1.785340    0.874079
     19          1           0       -1.668393   -0.590170    2.089853
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.4824118           1.4960408           1.2565744
 Leave Link  202 at Fri Jul 23 18:18:24 2021, MaxMem= 10737418240 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8     11     12     13     14     15     16     17     18     19
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2      4      5      6      9     10
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   287 symmetry adapted cartesian basis functions of A   symmetry.
 There are   269 symmetry adapted basis functions of A   symmetry.
   269 basis functions,   397 primitive gaussians,   287 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       497.0319268020 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0125049061 Hartrees.
 Nuclear repulsion after empirical dispersion term =      497.0194218960 Hartrees.
 Leave Link  301 at Fri Jul 23 18:18:25 2021, MaxMem= 10737418240 cpu:              13.9 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   269 RedAO= T EigKep=  1.33D-05  NBF=   269
 NBsUse=   269 1.00D-06 EigRej= -1.00D+00 NBFU=   269
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   287   287   287   287   287 MxSgAt=    19 MxSgA2=    19.
 Leave Link  302 at Fri Jul 23 18:18:26 2021, MaxMem= 10737418240 cpu:               6.7 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Jul 23 18:18:26 2021, MaxMem= 10737418240 cpu:               1.0 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "28_pantolactone_Boat_STD_wB97XD-def2SVPDr.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Jul 23 18:18:27 2021, MaxMem= 10737418240 cpu:               6.9 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 10737418240 LenX= 10737246043 LenY= 10737163233
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -459.885448929207    
 DIIS: error= 3.50D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -459.885448929207     IErMin= 1 ErrMin= 3.50D-03
 ErrMax= 3.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.415 Goal=   None    Shift=    0.000
 GapD=    0.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.44D-03 MaxDP=1.15D+00              OVMax= 1.52D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.42D-03    CP:  1.16D+00
 E= -459.896206764995     Delta-E=       -0.010757835788 Rises=F Damp=F
 DIIS: error= 7.63D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -459.896206764995     IErMin= 2 ErrMin= 7.63D-04
 ErrMax= 7.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 1.37D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03
 Coeff-Com:  0.221D-01 0.978D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.219D-01 0.978D+00
 Gap=     0.415 Goal=   None    Shift=    0.000
 RMSDP=1.34D-03 MaxDP=1.95D-01 DE=-1.08D-02 OVMax= 7.32D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.69D-04    CP:  1.19D+00  1.12D+00
 E= -459.896546958501     Delta-E=       -0.000340193506 Rises=F Damp=F
 DIIS: error= 6.95D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -459.896546958501     IErMin= 3 ErrMin= 6.95D-04
 ErrMax= 6.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-04 BMatP= 5.88D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.95D-03
 Coeff-Com: -0.464D-01 0.492D+00 0.554D+00
 Coeff-En:   0.000D+00 0.236D+00 0.764D+00
 Coeff:     -0.461D-01 0.491D+00 0.556D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.77D-04 MaxDP=9.28D-03 DE=-3.40D-04 OVMax= 2.88D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  1.19D+00  1.14D+00  1.01D+00
 E= -459.896903145510     Delta-E=       -0.000356187009 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -459.896903145510     IErMin= 4 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 5.32D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com: -0.166D-01 0.993D-01 0.170D+00 0.747D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.166D-01 0.992D-01 0.170D+00 0.748D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=7.41D-05 MaxDP=4.76D-03 DE=-3.56D-04 OVMax= 7.74D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.52D-05    CP:  1.19D+00  1.14D+00  1.07D+00  1.10D+00
 E= -459.896914756111     Delta-E=       -0.000011610601 Rises=F Damp=F
 DIIS: error= 3.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -459.896914756111     IErMin= 5 ErrMin= 3.98D-05
 ErrMax= 3.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-02-0.348D-01-0.300D-01 0.241D+00 0.822D+00
 Coeff:      0.127D-02-0.348D-01-0.300D-01 0.241D+00 0.822D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=1.78D-03 DE=-1.16D-05 OVMax= 4.02D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  1.19D+00  1.14D+00  1.09D+00  1.14D+00  9.95D-01
 E= -459.896916648289     Delta-E=       -0.000001892178 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -459.896916648289     IErMin= 6 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-08 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.160D-01-0.179D-01 0.477D-01 0.267D+00 0.719D+00
 Coeff:      0.115D-02-0.160D-01-0.179D-01 0.477D-01 0.267D+00 0.719D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=5.02D-06 MaxDP=1.98D-04 DE=-1.89D-06 OVMax= 1.34D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.56D-06    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.02D+00
                    CP:  1.06D+00
 E= -459.896916748740     Delta-E=       -0.000000100451 Rises=F Damp=F
 DIIS: error= 5.85D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -459.896916748740     IErMin= 7 ErrMin= 5.85D-06
 ErrMax= 5.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 9.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-03-0.275D-02-0.402D-02-0.978D-02 0.976D-02 0.365D+00
 Coeff-Com:  0.642D+00
 Coeff:      0.360D-03-0.275D-02-0.402D-02-0.978D-02 0.976D-02 0.365D+00
 Coeff:      0.642D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.29D-04 DE=-1.00D-07 OVMax= 6.37D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.04D+00
                    CP:  1.10D+00  1.16D+00
 E= -459.896916778634     Delta-E=       -0.000000029893 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -459.896916778634     IErMin= 8 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 3.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-04 0.141D-02 0.130D-02-0.119D-01-0.401D-01 0.285D-01
 Coeff-Com:  0.233D+00 0.788D+00
 Coeff:     -0.272D-04 0.141D-02 0.130D-02-0.119D-01-0.401D-01 0.285D-01
 Coeff:      0.233D+00 0.788D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=5.09D-05 DE=-2.99D-08 OVMax= 3.51D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.33D-07    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.04D+00
                    CP:  1.15D+00  1.24D+00  1.22D+00
 E= -459.896916782918     Delta-E=       -0.000000004284 Rises=F Damp=F
 DIIS: error= 7.24D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -459.896916782918     IErMin= 9 ErrMin= 7.24D-07
 ErrMax= 7.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 2.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-04 0.103D-02 0.119D-02-0.381D-02-0.190D-01-0.393D-01
 Coeff-Com: -0.727D-03 0.338D+00 0.723D+00
 Coeff:     -0.643D-04 0.103D-02 0.119D-02-0.381D-02-0.190D-01-0.393D-01
 Coeff:     -0.727D-03 0.338D+00 0.723D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=1.66D-05 DE=-4.28D-09 OVMax= 1.66D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.04D+00
                    CP:  1.15D+00  1.29D+00  1.31D+00  1.17D+00
 E= -459.896916783672     Delta-E=       -0.000000000754 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -459.896916783672     IErMin=10 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 5.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04 0.182D-03 0.227D-03 0.724D-04-0.169D-02-0.154D-01
 Coeff-Com: -0.269D-01 0.285D-01 0.241D+00 0.774D+00
 Coeff:     -0.185D-04 0.182D-03 0.227D-03 0.724D-04-0.169D-02-0.154D-01
 Coeff:     -0.269D-01 0.285D-01 0.241D+00 0.774D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=7.18D-06 DE=-7.54D-10 OVMax= 7.18D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.46D-08    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.04D+00
                    CP:  1.15D+00  1.30D+00  1.35D+00  1.25D+00  1.20D+00
 E= -459.896916783749     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -459.896916783749     IErMin=11 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 4.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-05-0.129D-03-0.156D-03 0.795D-03 0.308D-02 0.181D-02
 Coeff-Com: -0.108D-01-0.555D-01-0.530D-01 0.285D+00 0.829D+00
 Coeff:      0.547D-05-0.129D-03-0.156D-03 0.795D-03 0.308D-02 0.181D-02
 Coeff:     -0.108D-01-0.555D-01-0.530D-01 0.285D+00 0.829D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=5.86D-08 MaxDP=2.22D-06 DE=-7.70D-11 OVMax= 4.12D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.04D+00
                    CP:  1.15D+00  1.30D+00  1.36D+00  1.29D+00  1.27D+00
                    CP:  1.27D+00
 E= -459.896916783777     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -459.896916783777     IErMin=12 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-13 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-05-0.541D-04-0.689D-04 0.143D-03 0.836D-03 0.276D-02
 Coeff-Com:  0.247D-02-0.133D-01-0.475D-01-0.764D-01 0.132D+00 0.999D+00
 Coeff:      0.396D-05-0.541D-04-0.689D-04 0.143D-03 0.836D-03 0.276D-02
 Coeff:      0.247D-02-0.133D-01-0.475D-01-0.764D-01 0.132D+00 0.999D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=1.07D-06 DE=-2.73D-11 OVMax= 2.01D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.04D+00
                    CP:  1.15D+00  1.30D+00  1.36D+00  1.30D+00  1.31D+00
                    CP:  1.43D+00  1.22D+00
 E= -459.896916783782     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -459.896916783782     IErMin=13 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-14 BMatP= 8.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-06 0.788D-05 0.984D-05-0.652D-04-0.240D-03 0.526D-04
 Coeff-Com:  0.145D-02 0.442D-02 0.114D-02-0.393D-01-0.806D-01 0.109D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.116D-06 0.788D-05 0.984D-05-0.652D-04-0.240D-03 0.526D-04
 Coeff:      0.145D-02 0.442D-02 0.114D-02-0.393D-01-0.806D-01 0.109D+00
 Coeff:      0.100D+01
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=9.17D-09 MaxDP=1.09D-06 DE=-5.34D-12 OVMax= 5.89D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.76D-09    CP:  1.19D+00  1.14D+00  1.10D+00  1.15D+00  1.04D+00
                    CP:  1.15D+00  1.30D+00  1.36D+00  1.30D+00  1.31D+00
                    CP:  1.46D+00  1.31D+00  1.16D+00
 E= -459.896916783798     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 4.32D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -459.896916783798     IErMin=14 ErrMin= 4.32D-09
 ErrMax= 4.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-14 BMatP= 8.78D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-06 0.913D-05 0.118D-04-0.417D-04-0.190D-03-0.326D-03
 Coeff-Com:  0.270D-03 0.310D-02 0.630D-02-0.480D-02-0.444D-01-0.794D-01
 Coeff-Com:  0.362D+00 0.757D+00
 Coeff:     -0.503D-06 0.913D-05 0.118D-04-0.417D-04-0.190D-03-0.326D-03
 Coeff:      0.270D-03 0.310D-02 0.630D-02-0.480D-02-0.444D-01-0.794D-01
 Coeff:      0.362D+00 0.757D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=2.64D-09 MaxDP=9.73D-08 DE=-1.59D-11 OVMax= 1.30D-07

 SCF Done:  E(RwB97XD) =  -459.896916784     A.U. after   14 cycles
            NFock= 14  Conv=0.26D-08     -V/T= 2.0103
 KE= 4.552265971714D+02 PE=-2.066759961335D+03 EE= 6.546170254837D+02
 Leave Link  502 at Fri Jul 23 18:19:40 2021, MaxMem= 10737418240 cpu:            1156.5 elap:              72.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   269
 NBasis=   269 NAE=    35 NBE=    35 NFC=     0 NFV=     0
 NROrb=    269 NOA=    35 NOB=    35 NVA=   234 NVB=   234

 **** Warning!!: The largest alpha MO coefficient is  0.63264642D+02

 Leave Link  801 at Fri Jul 23 18:19:40 2021, MaxMem= 10737418240 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         5754 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=   10737418240 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.085645
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          19
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.37D-13 8.33D-09 XBig12= 1.00D+00 2.49D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.37D-13 8.33D-09 XBig12= 1.60D-01 5.70D-02.
     11 vectors produced by pass  2 Test12= 1.37D-13 8.33D-09 XBig12= 2.47D-02 3.57D-02.
     11 vectors produced by pass  3 Test12= 1.37D-13 8.33D-09 XBig12= 1.86D-03 9.87D-03.
     11 vectors produced by pass  4 Test12= 1.37D-13 8.33D-09 XBig12= 1.00D-04 2.21D-03.
     11 vectors produced by pass  5 Test12= 1.37D-13 8.33D-09 XBig12= 3.98D-06 3.99D-04.
     11 vectors produced by pass  6 Test12= 1.37D-13 8.33D-09 XBig12= 1.25D-07 8.90D-05.
     11 vectors produced by pass  7 Test12= 1.37D-13 8.33D-09 XBig12= 2.92D-09 1.13D-05.
     11 vectors produced by pass  8 Test12= 1.37D-13 8.33D-09 XBig12= 5.95D-11 1.08D-06.
     10 vectors produced by pass  9 Test12= 1.37D-13 8.33D-09 XBig12= 1.22D-12 1.44D-07.
      6 vectors produced by pass 10 Test12= 1.37D-13 8.33D-09 XBig12= 1.99D-14 1.61D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-14
 Solved reduced A of dimension   115 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.085645:
                1             2             3 
      1  0.906162D+02
      2  0.208428D+01  0.770780D+02
      3  0.408728D+01  0.107134D+01  0.744216D+02
 Isotropic polarizability for W=    0.085645       80.71 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.085645:
                 1             2             3 
      1  -0.319990D+02  0.435996D+01  0.148331D+02
      2   0.187213D+02  0.781890D+00 -0.246758D+02
      3   0.132777D+02 -0.514185D+01  0.984266D+01
      4  -0.780944D+01 -0.580708D+02  0.703157D+01
      5   0.266769D+02  0.879316D+01 -0.634091D+02
      6  -0.294492D+01  0.367790D+00 -0.140250D+02
 Dipole-magnetic dipole polarizability for W=    0.085645:
                 1             2             3 
      1   0.345922D+01  0.962366D+01  0.427779D+01
      2   0.379821D+01  0.654486D+01 -0.260237D+02
      3  -0.103024D+02  0.279177D+02 -0.795090D+01
 DQ contribution to OR G for W=    0.085645:
                 1             2             3 
      1   0.176159D+01  0.250436D+02  0.888319D+01
      2  -0.118438D+02  0.997650D+01 -0.766867D+02
      3  -0.121694D+02  0.767921D+02 -0.117381D+02
 Optical Rotation G' tensor for W=    0.085645:
                 1             2             3 
      1  -0.262624D+00 -0.170550D+01  0.109539D+01
      2  -0.170550D+01  0.248282D+00 -0.460324D+00
      3   0.109539D+01 -0.460324D+00  0.206751D+01
 OR G Eigenvalues:    -1.8105     0.8585     3.0052  Iso=    -0.6844
 Eigenvectors:
   (1)   0.777619   0.611290  -0.147085
   (2)  -0.407117   0.667822   0.623113
   (3)   0.479129  -0.424664   0.768177
 w=    0.085645 a.u., Optical Rotation Beta=     -0.6844 au.
 Molar Mass =    130.1432 grams/mole, [Alpha] ( 5320.0 A) =     -249.41 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   36315 ScalPx= 4.83D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   36315 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.30D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 2.28D-14 2.78D-09 XBig12= 1.00D+00 2.76D-01.
     30 vectors produced by pass  1 Test12= 2.28D-14 2.78D-09 XBig12= 3.86D-02 4.04D-02.
     30 vectors produced by pass  2 Test12= 2.28D-14 2.78D-09 XBig12= 1.33D-03 6.08D-03.
     30 vectors produced by pass  3 Test12= 2.28D-14 2.78D-09 XBig12= 2.54D-05 6.90D-04.
     30 vectors produced by pass  4 Test12= 2.28D-14 2.78D-09 XBig12= 3.77D-07 8.54D-05.
     30 vectors produced by pass  5 Test12= 2.28D-14 2.78D-09 XBig12= 3.56D-09 8.24D-06.
     30 vectors produced by pass  6 Test12= 2.28D-14 2.78D-09 XBig12= 3.18D-11 7.20D-07.
     30 vectors produced by pass  7 Test12= 2.28D-14 2.78D-09 XBig12= 2.19D-13 4.56D-08.
      2 vectors produced by pass  8 Test12= 2.28D-14 2.78D-09 XBig12= 1.45D-15 3.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.44D-15
 Solved reduced A of dimension   242 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   36315 ScalPx= 1.28D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   36315 ScalPx= 1.28D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   36315 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 9.45D+02
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.906162D+02  0.208428D+01  0.408728D+01
      2   0.208428D+01  0.770780D+02  0.107134D+01
      3   0.408728D+01  0.107134D+01  0.744216D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.345922D+01  0.962366D+01  0.427779D+01
      2   0.379821D+01  0.654486D+01 -0.260237D+02
      3  -0.103024D+02  0.279177D+02 -0.795090D+01
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1  -0.319990D+02  0.435996D+01  0.148331D+02
      2   0.187213D+02  0.781890D+00 -0.246758D+02
      3   0.132777D+02 -0.514185D+01  0.984266D+01
      4  -0.780944D+01 -0.580708D+02  0.703157D+01
      5   0.266769D+02  0.879316D+01 -0.634091D+02
      6  -0.294492D+01  0.367790D+00 -0.140250D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.380611D+01 -0.186772D+01 -0.105021D+01 -0.148875D+01  0.531386D+00
      2  -0.186772D+01  0.334218D+00  0.509729D+00  0.531386D+00 -0.376320D+01
      3  -0.105021D+01  0.509729D+00 -0.339230D+00  0.380039D-01 -0.121723D+01
                 6             7             8             9            10 
      1   0.380039D-01 -0.728096D+00 -0.261989D+00  0.233093D+00 -0.752806D+01
      2  -0.121723D+01 -0.261989D+00 -0.171620D+01 -0.143272D+01 -0.168890D+01
      3  -0.854586D+00  0.233093D+00 -0.143272D+01 -0.281236D+01 -0.344607D+01
                11            12            13            14            15 
      1  -0.168890D+01 -0.344607D+01 -0.113930D+01  0.550138D+00  0.888971D+00
      2  -0.122719D+01  0.600704D+00  0.550138D+00  0.140166D+00  0.317035D+00
      3   0.600704D+00 -0.714093D+00  0.888971D+00  0.317035D+00  0.595350D+00
                16            17            18            19            20 
      1  -0.204846D+01  0.738954D+00  0.145842D+00  0.172904D+02  0.709937D+00
      2   0.738954D+00  0.479299D+00  0.792716D+00  0.709937D+00  0.331526D+01
      3   0.145842D+00  0.792716D+00  0.130058D+01  0.401259D+01  0.226337D+00
                21            22            23            24            25 
      1   0.401259D+01  0.104731D+00  0.313905D+01 -0.324883D+00  0.287286D+01
      2   0.226337D+00  0.313905D+01  0.916256D+00  0.940694D+00 -0.649747D-01
      3   0.321857D+01 -0.324883D+00  0.940694D+00  0.382312D-01  0.398404D+01
                26            27            28            29            30 
      1  -0.649747D-01  0.398404D+01  0.123270D+01  0.323803D+01  0.135141D+01
      2   0.824757D+00  0.631263D-01  0.323803D+01 -0.428738D+00 -0.119732D+00
      3   0.631263D-01  0.289257D+01  0.135141D+01 -0.119732D+00  0.214505D+00
                31            32            33            34            35 
      1   0.211088D+01 -0.349732D+00  0.191604D+00  0.127586D+01 -0.238239D+00
      2  -0.349732D+00 -0.243370D+01  0.136683D+01 -0.238239D+00  0.254069D+01
      3   0.191604D+00  0.136683D+01 -0.871419D+00  0.609844D-01 -0.197174D+01
                36            37            38            39            40 
      1   0.609844D-01 -0.148094D+01 -0.312764D+01  0.101088D+01 -0.281012D+01
      2  -0.197174D+01 -0.312764D+01 -0.591987D+00 -0.235245D+01 -0.265973D+00
      3  -0.583100D+01  0.101088D+01 -0.235245D+01 -0.118941D+01 -0.239699D+01
                41            42            43            44            45 
      1  -0.265973D+00 -0.239699D+01  0.110382D+01 -0.271288D+01 -0.989124D+00
      2   0.297722D+00 -0.882320D+00 -0.271288D+01 -0.176287D+01  0.362139D+01
      3  -0.882320D+00  0.439251D+01 -0.989124D+00  0.362139D+01  0.605693D+00
                46            47            48            49            50 
      1  -0.197245D+01  0.120751D+01 -0.105661D+01  0.615110D+00  0.227148D+01
      2   0.120751D+01  0.234262D+01  0.749917D+00  0.227148D+01  0.261352D+01
      3  -0.105661D+01  0.749917D+00  0.233839D+01  0.101516D+01  0.158603D+01
                51            52            53            54            55 
      1   0.101516D+01 -0.104739D+01  0.112561D+01  0.157888D+01 -0.440049D+01
      2   0.158603D+01  0.112561D+01  0.744872D+00 -0.298329D+01 -0.201523D+01
      3  -0.414587D+01  0.157888D+01 -0.298329D+01  0.233175D+01 -0.103944D+01
                56            57            58            59            60 
      1  -0.201523D+01 -0.103944D+01 -0.742925D+00 -0.101359D+01 -0.205474D+00
      2  -0.295445D+01 -0.882351D-01 -0.101359D+01  0.451202D+01 -0.141320D+01
      3  -0.882351D-01 -0.760123D+00 -0.205474D+00 -0.141320D+01  0.213354D-01
                61            62            63            64            65 
      1  -0.186185D+01 -0.430708D+00 -0.956069D-01 -0.170937D+00 -0.111747D+00
      2  -0.430708D+00 -0.322686D+01  0.181177D+01 -0.111747D+00 -0.370479D-01
      3  -0.956069D-01  0.181177D+01 -0.944831D+00  0.110519D+01  0.469083D-01
                66            67            68            69            70 
      1   0.110519D+01  0.345702D-01  0.106475D+00  0.422655D-01  0.134797D+01
      2   0.469083D-01  0.106475D+00  0.132689D+01  0.113305D+01  0.333067D+00
      3   0.430813D-01  0.422655D-01  0.113305D+01  0.977013D+00  0.156337D+00
                71            72            73            74            75 
      1   0.333067D+00  0.156337D+00  0.146268D+01  0.324437D+01 -0.132909D+00
      2   0.177102D+01  0.127238D+01  0.324437D+01  0.215834D+00  0.321809D+01
      3   0.127238D+01  0.805540D+01 -0.132909D+00  0.321809D+01  0.104819D+01
                76            77            78            79            80 
      1   0.372161D+01  0.845319D+00  0.325571D+01 -0.155468D+00  0.314251D+01
      2   0.845319D+00 -0.125830D+01  0.122072D+01  0.314251D+01  0.109810D+01
      3   0.325571D+01  0.122072D+01 -0.353223D+01  0.177957D+01 -0.363791D+01
                81            82            83            84            85 
      1   0.177957D+01  0.336883D+00  0.417935D+01 -0.766323D+00  0.391893D+01
      2  -0.363791D+01  0.417935D+01  0.235748D+00  0.284749D+01  0.328655D+00
      3  -0.253294D+00 -0.766323D+00  0.284749D+01  0.533082D+00  0.301219D+01
                86            87            88            89            90 
      1   0.328655D+00  0.301219D+01 -0.390668D+00  0.325678D+01  0.891990D+00
      2   0.118969D+01  0.425697D+00  0.325678D+01  0.136229D+01 -0.313093D+01
      3   0.425697D+00 -0.402416D+01  0.891990D+00 -0.313093D+01 -0.202189D+01
                91            92            93            94            95 
      1  -0.302124D-01  0.424749D+00 -0.111148D+01  0.120981D+01 -0.705933D+00
      2   0.424749D+00 -0.278034D+00  0.545425D-01 -0.705933D+00  0.986529D+00
      3  -0.111148D+01  0.545425D-01 -0.657565D+00  0.182723D+00 -0.172859D+01
                96            97            98            99           100 
      1   0.182723D+00 -0.164587D+01  0.657104D-01 -0.928232D+00 -0.183609D+01
      2  -0.172859D+01  0.657104D-01 -0.129788D+01  0.146765D+01 -0.194137D+01
      3   0.347956D+01 -0.928232D+00  0.146765D+01 -0.787122D+01 -0.587981D+00
               101           102           103           104           105 
      1  -0.194137D+01 -0.587981D+00 -0.218824D+01 -0.215434D+01 -0.777242D+00
      2  -0.233926D+01 -0.929636D+00 -0.215434D+01 -0.678820D+01 -0.231931D+01
      3  -0.929636D+00 -0.116842D+01 -0.777242D+00 -0.231931D+01 -0.169269D+01
               106           107           108           109           110 
      1  -0.190565D+00 -0.445161D+00 -0.890962D+00  0.466361D+01  0.328204D+01
      2  -0.445161D+00 -0.103489D+01 -0.102061D+01  0.328204D+01  0.428760D+01
      3  -0.890962D+00 -0.102061D+01 -0.157532D+01  0.159641D-01 -0.152085D+00
               111           112           113           114           115 
      1   0.159641D-01  0.241736D+01  0.206108D+01 -0.238492D-02  0.521715D+00
      2  -0.152085D+00  0.206108D+01  0.360917D+01 -0.345479D-01  0.421250D+00
      3   0.886657D+00 -0.238492D-02 -0.345479D-01  0.608806D+00  0.580009D+00
               116           117           118           119           120 
      1   0.421250D+00  0.580009D+00  0.814811D+00  0.274279D+00 -0.486617D+00
      2   0.614929D+00  0.682044D+00  0.274279D+00  0.551597D+00 -0.579835D+00
      3   0.682044D+00 -0.821334D-01 -0.486617D+00 -0.579835D+00  0.516756D+00
               121           122           123           124           125 
      1   0.989436D+00 -0.482647D+00 -0.102235D-01 -0.132809D+01  0.143253D+00
      2  -0.482647D+00  0.406893D+01 -0.238663D+01  0.143253D+00 -0.280322D+01
      3  -0.102235D-01 -0.238663D+01  0.270068D+01 -0.542574D+00  0.274349D+01
               126           127           128           129           130 
      1  -0.542574D+00 -0.282301D+01  0.111096D+01  0.134742D+01  0.141526D+01
      2   0.274349D+01  0.111096D+01 -0.121135D+01 -0.986459D+00 -0.167162D+01
      3  -0.370761D+01  0.134742D+01 -0.986459D+00 -0.131114D+01 -0.123450D+01
               131           132           133           134           135 
      1  -0.167162D+01 -0.123450D+01  0.301258D+01 -0.183342D+01 -0.203811D+01
      2   0.274645D+01  0.131082D+01 -0.183342D+01  0.225091D+01  0.199080D+01
      3   0.131082D+01  0.184886D+01 -0.203811D+01  0.199080D+01  0.364050D+01
               136           137           138           139           140 
      1  -0.666593D+01 -0.173625D+01 -0.175504D+01 -0.399160D+01 -0.169326D+01
      2  -0.173625D+01 -0.150215D+01 -0.772917D+00 -0.169326D+01 -0.188425D+01
      3  -0.175504D+01 -0.772917D+00 -0.156966D+01 -0.133428D+01 -0.753803D+00
               141           142           143           144           145 
      1  -0.133428D+01 -0.220204D+01 -0.816650D+00 -0.180601D+01  0.344918D+01
      2  -0.753803D+00 -0.816650D+00 -0.786649D+00 -0.237296D+00 -0.205498D+01
      3  -0.898006D+00 -0.180601D+01 -0.237296D+00 -0.140651D+01  0.947861D+00
               146           147           148           149           150 
      1  -0.205498D+01  0.947861D+00 -0.202732D+01  0.155079D+01 -0.908075D+00
      2   0.274890D+01 -0.161585D+01  0.155079D+01 -0.357185D+01  0.141428D+01
      3  -0.161585D+01  0.187585D+01 -0.908075D+00  0.141428D+01 -0.100665D+01
               151           152           153           154           155 
      1   0.809965D+00 -0.864885D+00  0.834034D+00 -0.467887D+01 -0.312036D+01
      2  -0.864885D+00  0.990306D+00 -0.846027D+00 -0.312036D+01 -0.294076D+01
      3   0.834034D+00 -0.846027D+00  0.164240D+01  0.594322D-01 -0.150676D+00
               156           157           158           159           160 
      1   0.594322D-01 -0.298586D+01 -0.256773D+01 -0.254061D+00 -0.123285D+01
      2  -0.150676D+00 -0.256773D+01 -0.400599D+01  0.152412D-02 -0.101513D+01
      3  -0.122502D+01 -0.254061D+00  0.152412D-02 -0.557331D+00 -0.752763D+00
               161           162           163           164           165 
      1  -0.101513D+01 -0.752763D+00 -0.146942D+01 -0.704373D-02  0.158192D+01
      2  -0.133451D+01 -0.272873D+00 -0.704373D-02 -0.520813D+00 -0.505834D+00
      3  -0.272873D+00 -0.504238D+00  0.158192D+01 -0.505834D+00 -0.174043D+01
               166           167           168           169           170 
      1   0.836421D+00 -0.479537D+00 -0.117852D+01  0.188656D+01 -0.543091D+00
      2  -0.479537D+00  0.129815D+01  0.101894D+01 -0.543091D+00  0.128591D+01
      3  -0.117852D+01  0.101894D+01  0.292060D+01 -0.220138D+01  0.108803D+01
               171 
      1  -0.220138D+01
      2   0.108803D+01
      3   0.654152D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.412393D+00 -0.523245D+00  0.862894D+00 -0.435591D+01  0.316732D+01
      2   0.665768D+01 -0.159550D+01  0.611836D+01 -0.486477D+01  0.406597D-01
      3  -0.617572D+01 -0.378336D+01  0.108985D+01  0.775487D+01  0.317855D+01
                 6             7             8             9            10 
      1  -0.371001D+01  0.223857D+01  0.312264D+00 -0.373433D+01 -0.232572D+01
      2  -0.897197D+00 -0.537162D+01 -0.337959D+01 -0.260302D+01  0.685682D+00
      3   0.250426D+01  0.370829D+01 -0.964842D+00  0.156451D+01  0.511301D+01
                11            12            13            14            15 
      1  -0.329881D+01 -0.957173D+00  0.137876D+01 -0.986471D+01 -0.260155D+01
      2   0.300797D+01 -0.918650D+01  0.776171D+01 -0.135086D+01 -0.518764D+00
      3   0.981712D+01 -0.244375D+01  0.744873D+01 -0.481083D+01 -0.614113D-01
                16            17            18            19            20 
      1  -0.221207D+01  0.641593D+01  0.742717D+01  0.127990D+01  0.481388D+01
      2  -0.730737D+01  0.178815D+01 -0.377053D+01  0.213051D+01  0.178531D+01
      3  -0.714269D+01  0.467396D+01  0.503258D+00 -0.641012D+01 -0.180870D+02
                21            22            23            24            25 
      1   0.107195D+00 -0.250530D+00  0.307031D+01 -0.192597D+01  0.232144D+01
      2   0.167409D+02 -0.524970D+00  0.262283D+01  0.225900D+00  0.369914D+01
      3  -0.191391D+01 -0.357233D+01 -0.133972D+01 -0.141905D+01  0.919834D+00
                26            27            28            29            30 
      1   0.211135D+01 -0.928921D+00  0.231693D+01 -0.161058D+01  0.195925D+01
      2   0.998532D-01  0.715948D+01  0.193220D+01 -0.404915D+01  0.775330D+00
      3  -0.427572D+01 -0.265145D+01 -0.120791D+01 -0.183619D+01  0.143923D+01
                31            32            33            34            35 
      1  -0.249691D+01 -0.143974D-01  0.185750D+01  0.922150D+00  0.463268D+01
      2  -0.422430D+01  0.152116D+01 -0.176450D+01 -0.507934D+01 -0.973666D-01
      3   0.372515D+01  0.683431D+01 -0.269450D+00  0.315389D+01 -0.121867D+01
                36            37            38            39            40 
      1   0.530867D+00 -0.337358D+00  0.562556D-01 -0.707572D+00  0.815409D+00
      2  -0.249006D+01 -0.959943D+00  0.478690D+01  0.663385D+01  0.463965D+01
      3   0.632521D-01 -0.461998D+01 -0.470958D+01 -0.371006D+01  0.431018D+01
                41            42            43            44            45 
      1   0.834278D+00 -0.312278D+01  0.577478D-01  0.496216D+01 -0.111721D+01
      2   0.855377D+00 -0.374381D+01 -0.290513D+01 -0.321960D+01 -0.182204D+01
      3  -0.967999D+00 -0.274336D+00 -0.305875D+01 -0.259019D+00  0.496457D+01
                46            47            48            49            50 
      1  -0.154300D+01 -0.310250D+01  0.201483D+00 -0.329614D+01 -0.512218D+01
      2  -0.552207D+01  0.896279D+00 -0.274236D+01  0.521834D+00  0.227048D+01
      3   0.749765D+01  0.161186D+01  0.239979D+01  0.446299D+01 -0.141582D+00
                51            52            53            54            55 
      1  -0.105919D+02 -0.943019D+00 -0.273627D+01  0.885878D+01  0.285456D+01
      2   0.474011D+01 -0.540453D+01  0.251897D+01  0.143183D+01 -0.251118D+01
      3   0.145424D+01  0.160985D-01 -0.278880D+00 -0.500229D+01 -0.127091D+02
                56            57            58            59            60 
      1   0.104338D+01  0.102543D+01  0.210461D+01  0.508296D+01 -0.668504D+01
      2  -0.240601D+01  0.163012D+01 -0.682415D+00 -0.214663D+01  0.611128D+00
      3  -0.699069D+01 -0.108429D+01  0.169910D+01 -0.572290D+01  0.269826D+00
                61            62            63            64            65 
      1   0.919914D+00  0.800248D+00  0.433260D+01 -0.729551D+00  0.628557D-01
      2  -0.305350D+01 -0.193511D+00 -0.116101D+01  0.747361D+00  0.850676D+00
      3  -0.433382D+01  0.167812D+01 -0.130864D+01 -0.120372D+00 -0.100102D+01
                66            67            68            69            70 
      1   0.147462D+00  0.515374D-01  0.308198D+00 -0.302280D+00  0.819661D+00
      2   0.335938D+00 -0.118664D+00  0.263663D+00  0.134031D+00 -0.410108D+01
      3   0.212714D+00  0.909000D+00 -0.277460D+00 -0.336313D+00  0.172159D+01
                71            72            73            74            75 
      1   0.320361D+01 -0.493511D+01 -0.876770D+00 -0.284532D+01 -0.242800D+01
      2  -0.489988D+00  0.270940D+01  0.153042D+01 -0.722545D+01 -0.164295D+01
      3  -0.444303D+00 -0.350841D+00  0.105968D+02  0.162244D+01  0.824608D+01
                76            77            78            79            80 
      1  -0.310531D+01 -0.285192D+00  0.118888D+01 -0.389457D+01  0.491523D+01
      2  -0.751099D+01 -0.284948D+01  0.996331D+01 -0.863462D+01  0.109618D+02
      3   0.902422D+01 -0.330256D+01  0.599495D+01  0.833417D+01  0.547176D+01
                81            82            83            84            85 
      1   0.186397D+01  0.500426D+01  0.417017D+01  0.541324D+01  0.502583D+01
      2   0.915488D+00  0.315792D+00 -0.119033D+02  0.284825D+01 -0.107782D+02
      3  -0.763129D+01  0.539051D+01 -0.810149D+01  0.648827D+01 -0.248206D+01
                86            87            88            89            90 
      1   0.363495D+01 -0.697970D+01  0.589019D+01 -0.827873D+00 -0.897891D+01
      2  -0.106858D+01  0.829023D+00 -0.294208D+01  0.220482D-01  0.283856D+01
      3   0.204258D+01 -0.354890D+01  0.528971D+01 -0.300912D+01 -0.567191D+01
                91            92            93            94            95 
      1  -0.185333D+01  0.695925D+00 -0.457643D+00  0.217745D+01 -0.452813D+01
      2   0.172948D-01  0.109037D+01 -0.582954D+00  0.323170D+01 -0.630034D+00
      3   0.122058D+00 -0.163239D+01  0.521128D+00 -0.796362D+00  0.174257D+01
                96            97            98            99           100 
      1   0.519285D+01 -0.138254D+01  0.599018D+01 -0.953438D+01  0.225951D+01
      2  -0.176877D+01 -0.456792D+01 -0.775418D+00  0.219480D+01 -0.259765D+01
      3  -0.149271D+01  0.110976D+01 -0.980452D+00  0.279896D+01  0.183596D+01
               101           102           103           104           105 
      1   0.260054D+01 -0.590382D+00  0.253607D+01  0.761390D+01 -0.108161D+01
      2  -0.200425D+01  0.133661D+01 -0.384527D+01 -0.217978D+01  0.238207D+00
      3  -0.379156D+00 -0.142543D+00  0.414282D+01 -0.190005D+01 -0.362674D+00
               106           107           108           109           110 
      1  -0.454452D+00  0.987476D+00 -0.358700D+00 -0.145845D+01 -0.562378D+00
      2  -0.612930D+00 -0.448914D+00 -0.675817D+00  0.163858D+01  0.157725D+01
      3   0.540434D+00  0.142870D+00  0.110207D+01  0.112822D+02  0.360409D+01
               111           112           113           114           115 
      1  -0.227471D+01 -0.921539D+00 -0.289835D+00 -0.166447D+01 -0.124112D+01
      2   0.169690D+01  0.869133D+00  0.104144D+01  0.818280D+00 -0.599696D-02
      3   0.328887D+00  0.471165D+01  0.369215D+01  0.161908D-01  0.141344D+01
               116           117           118           119           120 
      1  -0.434296D+00  0.120138D+00  0.106411D-01 -0.360443D+00 -0.251349D+00
      2   0.703712D+00  0.380819D+00  0.252213D+01  0.149730D+01 -0.962645D+00
      3   0.182649D+00  0.796436D+00  0.229525D+01  0.143544D+01 -0.166049D+01
               121           122           123           124           125 
      1   0.170858D-01 -0.761260D+00 -0.296881D+01  0.198845D+00  0.628462D+00
      2   0.182558D+01  0.567538D+01 -0.689472D+01 -0.171886D+01 -0.642064D+01
      3   0.224585D+01  0.978056D+01 -0.609562D+01 -0.220723D+01 -0.691632D+01
               126           127           128           129           130 
      1   0.286457D+01 -0.163169D+01  0.100517D+01  0.207647D+01  0.163606D+01
      2   0.847363D+01 -0.380965D+01  0.308747D+01  0.511037D+01  0.287403D+01
      3   0.622147D+01  0.370295D+00 -0.338666D+01 -0.157140D+01 -0.148494D+01
               131           132           133           134           135 
      1  -0.136068D+01 -0.360288D+01  0.203423D+01 -0.526976D+00 -0.516985D+01
      2  -0.388643D+01 -0.585761D+01  0.369686D+01 -0.535475D+01 -0.106605D+02
      3   0.590657D+01  0.234172D+01 -0.135210D+01  0.514313D+01  0.368610D+01
               136           137           138           139           140 
      1   0.198075D+01  0.188481D+01  0.942498D+00  0.128133D+01  0.203068D+01
      2   0.161664D+01  0.128872D+01  0.522029D+01  0.148755D+01  0.127402D+01
      3  -0.852989D+01 -0.737424D+01 -0.344727D+01 -0.511993D+01 -0.736822D+01
               141           142           143           144           145 
      1  -0.396096D+00  0.139771D+01  0.155331D+01  0.577377D+00 -0.186760D+01
      2   0.285187D+01  0.223066D+01  0.383497D+00  0.320230D+01 -0.814831D+01
      3  -0.265133D+01 -0.352158D+01 -0.334105D+01 -0.185040D+01 -0.937185D+01
               146           147           148           149           150 
      1   0.244860D+01  0.127656D+01  0.121521D+01 -0.335439D+01 -0.934729D+00
      2   0.492771D+01 -0.193574D+01  0.496566D+01 -0.411818D+01  0.205637D+01
      3   0.480642D+01 -0.285008D+01  0.680516D+01 -0.592756D+01  0.294423D+01
               151           152           153           154           155 
      1   0.151812D-01  0.138298D+01  0.113028D+01 -0.442483D+01 -0.422919D+01
      2  -0.337677D+01  0.244690D+01 -0.275437D+01  0.575360D+01  0.424286D+01
      3  -0.266077D+01  0.217977D+01 -0.228034D+01  0.236943D+01 -0.233357D+01
               156           157           158           159           160 
      1  -0.337654D+01 -0.400678D+01 -0.531807D+01 -0.249988D+01 -0.211164D+01
      2   0.402559D+01  0.465031D+01  0.360680D+01  0.220108D+01  0.167388D+01
      3   0.862566D-02  0.195033D+01 -0.334875D+01  0.348789D+00  0.648662D+00
               161           162           163           164           165 
      1  -0.854060D+00 -0.177511D+01  0.175415D+01 -0.224914D+01 -0.296911D+01
      2   0.141141D+01  0.233042D+01  0.422129D-01  0.680622D+00  0.179619D+01
      3  -0.117930D+01  0.576982D+00  0.122940D+01 -0.182395D+01 -0.244781D+01
               166           167           168           169           170 
      1  -0.184756D+01  0.462053D+01  0.361290D+01 -0.353385D+01  0.602553D+01
      2  -0.277609D+00 -0.941823D+00 -0.322396D+01 -0.152843D+01 -0.100041D+01
      3  -0.424797D+00  0.297421D+01  0.267927D+01 -0.257895D+01  0.339540D+01
               171 
      1   0.936379D+01
      2  -0.774107D+01
      3   0.446956D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.848461D+01 -0.175790D+01 -0.321070D+01  0.247098D+01 -0.996676D+01
      2  -0.392540D+01 -0.234108D+00 -0.161287D+00 -0.254848D+01  0.157981D+02
      3  -0.455922D+01  0.199201D+01  0.337199D+01  0.774972D-01 -0.583131D+01
      4  -0.643086D+01  0.136919D+02  0.391347D+01  0.749829D+01 -0.700549D+01
      5  -0.633013D+01  0.467418D+01  0.127665D+02  0.374302D+01 -0.470082D+01
      6   0.322495D+01  0.183734D+00 -0.109778D+01 -0.133288D+01  0.817523D+01
                 6             7             8             9            10 
      1  -0.513945D+01  0.230807D+01 -0.449852D+01 -0.979518D+01 -0.514689D+02
      2   0.199908D+01  0.406706D+00  0.193425D+01 -0.286399D+01  0.299683D+02
      3   0.314036D+01 -0.271477D+01  0.256427D+01  0.126592D+02  0.215006D+02
      4  -0.250501D+01  0.334203D+01  0.241176D+01 -0.374925D+01 -0.401693D+01
      5   0.471947D+00  0.690020D+01 -0.400521D+01 -0.411720D+01 -0.185216D+02
      6   0.807416D+01 -0.113647D+01  0.940173D+01  0.861089D+01  0.295499D+01
                11            12            13            14            15 
      1   0.371874D+00 -0.873467D+01 -0.686085D+01  0.730542D+00  0.786047D+01
      2  -0.572741D+01  0.851344D+01  0.244074D+01 -0.554850D+00 -0.161427D+01
      3   0.535553D+01  0.221236D+00  0.442011D+01 -0.175692D+00 -0.624620D+01
      4  -0.146544D+02  0.809489D+00  0.380165D+01 -0.272829D+01  0.111407D+01
      5   0.419626D+00 -0.184149D+02 -0.242930D+01  0.373892D+00 -0.117305D+01
      6  -0.480567D+01  0.120474D+01 -0.294930D+00 -0.557410D+01  0.403015D+00
                16            17            18            19            20 
      1  -0.161045D+02  0.784135D+01 -0.902217D+00  0.100699D+03  0.181719D+01
      2   0.804290D+01 -0.760106D+01  0.859306D+00 -0.551238D+02  0.267748D+01
      3   0.806159D+01 -0.240289D+00  0.429115D-01 -0.455747D+02 -0.449467D+01
      4  -0.200778D+01 -0.676969D+01  0.168221D+01  0.203633D+00  0.245575D+02
      5  -0.173553D+01  0.337759D+01 -0.658932D+01  0.236914D+02 -0.539734D+00
      6   0.216348D+01 -0.202268D+01 -0.532622D+01 -0.526471D+01  0.265592D+01
                21            22            23            24            25 
      1   0.153149D+02  0.362006D+01  0.943365D+01 -0.158184D+01  0.130262D+02
      2  -0.120643D+02 -0.287663D+01 -0.144485D+00  0.655095D+00 -0.103916D+02
      3  -0.325060D+01 -0.743428D+00 -0.928916D+01  0.926742D+00 -0.263454D+01
      4  -0.839960D+00  0.213212D+02  0.154024D+01  0.538624D+01 -0.109721D+01
      5   0.285423D+02 -0.107130D+01  0.437262D+01  0.403501D+00  0.271020D+02
      6  -0.249801D+01  0.320429D+01 -0.454542D+00  0.499890D+01 -0.254116D+01
                26            27            28            29            30 
      1  -0.131756D+01  0.121952D+02 -0.605099D+01  0.433773D+01  0.215534D+01
      2   0.107058D+01 -0.135582D+02  0.411589D+01 -0.487252D+01 -0.106604D+01
      3   0.246983D+00  0.136297D+01  0.193510D+01  0.534786D+00 -0.108931D+01
      4   0.580138D+01 -0.111330D+01  0.104126D+01  0.317411D+00 -0.663258D-01
      5  -0.202884D+00  0.171636D+02  0.243899D+01  0.283006D+00 -0.279156D-01
      6   0.510702D+01 -0.173802D+01  0.146277D+01 -0.673949D+00 -0.208912D+01
                31            32            33            34            35 
      1  -0.560379D+01  0.946458D+01 -0.652202D+01  0.148577D-01 -0.956836D+01
      2   0.398542D+01 -0.156445D+02  0.509883D+01 -0.600524D+00  0.166813D+02
      3   0.161837D+01  0.617995D+01  0.142320D+01  0.585666D+00 -0.711292D+01
      4  -0.319879D+01 -0.219924D+01  0.155829D+01 -0.380880D+00 -0.471494D+00
      5  -0.517796D+00  0.405971D+00 -0.356239D+01 -0.238416D+01 -0.102235D+01
      6   0.138542D+01  0.230017D+01 -0.355167D+01 -0.748969D-01 -0.161414D+01
                36            37            38            39            40 
      1   0.886749D+01  0.182025D+01  0.794215D+01 -0.456327D+01  0.130953D+02
      2   0.105558D+02 -0.107033D+01 -0.187757D+01  0.306971D+01 -0.410153D+01
      3  -0.194233D+02 -0.749916D+00 -0.606458D+01  0.149355D+01 -0.899377D+01
      4   0.699630D+00  0.114022D+02 -0.294836D+00  0.461048D+01 -0.892920D+00
      5  -0.497956D+01 -0.528617D+01  0.532970D+01  0.212973D+01  0.981693D+01
      6  -0.922598D+01 -0.287548D+01  0.448635D+01  0.825169D+00  0.346827D+01
                41            42            43            44            45 
      1   0.478734D+00  0.669552D+01 -0.344233D+01  0.667976D+01  0.349115D+01
      2   0.319042D+01 -0.404940D+01  0.143009D+01 -0.235414D+01 -0.584375D+01
      3  -0.366916D+01 -0.264612D+01  0.201224D+01 -0.432562D+01  0.235260D+01
      4  -0.553429D+00  0.287031D+01  0.813513D+01  0.209615D+01 -0.814118D+01
      5   0.378904D+01 -0.873512D+01  0.361836D+01 -0.871508D+01  0.311462D+01
      6   0.412406D+01 -0.544693D+01 -0.216744D+01 -0.545159D+01  0.307310D+01
                46            47            48            49            50 
      1  -0.452422D+01  0.359429D+01  0.724360D+01  0.244292D+01  0.629853D+01
      2  -0.715847D+00 -0.665518D+01 -0.916970D+00 -0.716420D+01 -0.106656D+02
      3   0.524006D+01  0.306090D+01 -0.632663D+01  0.472128D+01  0.436710D+01
      4  -0.148073D+01 -0.112457D+02 -0.338435D+01 -0.648541D+01 -0.806348D+01
      5   0.411427D+01 -0.537903D+01 -0.651840D+01 -0.442850D+01 -0.664918D+01
      6   0.957527D+00 -0.891824D+01 -0.520767D+01 -0.814621D+01 -0.105914D+02
                51            52            53            54            55 
      1  -0.760201D+01  0.558312D+01 -0.595464D+01  0.622928D+01  0.504658D+01
      2  -0.104961D+02 -0.167174D+01 -0.662907D+01  0.965128D+01 -0.875802D+01
      3   0.180981D+02 -0.391138D+01  0.125837D+02 -0.158806D+02  0.371144D+01
      4  -0.491917D+01 -0.124429D+01 -0.280488D+01  0.125486D+01 -0.178518D+02
      5   0.398870D+01 -0.233692D+01  0.149007D+01 -0.609807D+01 -0.121094D+01
      6  -0.217336D+01 -0.222802D+01  0.490002D-01  0.653236D+01 -0.348860D+01
                56            57            58            59            60 
      1   0.195428D+01 -0.226834D+00  0.365800D+01 -0.207587D+02  0.603461D+01
      2  -0.937964D+01  0.491144D+00 -0.631901D+01  0.308112D+02 -0.294980D+01
      3   0.742536D+01 -0.264310D+00  0.266101D+01 -0.100525D+02 -0.308481D+01
      4  -0.586367D+01 -0.287837D+01  0.258959D+00 -0.446397D+01 -0.202296D+01
      5  -0.585247D+00  0.334289D+01 -0.113523D+00 -0.125693D+01  0.188124D+01
      6  -0.180197D+01 -0.940533D+00 -0.177959D+01 -0.490978D+01  0.914265D+01
                61            62            63            64            65 
      1  -0.103773D+01  0.907846D+01 -0.842856D+01  0.319844D+00 -0.349356D+00
      2  -0.475033D+00 -0.142910D+02  0.288588D+01 -0.318582D+01 -0.147284D+00
      3   0.151276D+01  0.521250D+01  0.554268D+01  0.286598D+01  0.496639D+00
      4  -0.549227D+01 -0.415502D+01  0.263566D+00 -0.349540D+00  0.220395D+01
      5   0.344294D+01  0.182354D+01 -0.238791D+01  0.988344D+00  0.107181D+01
      6  -0.107890D+01  0.112249D+02 -0.624032D+01  0.201358D+01  0.166605D+00
                66            67            68            69            70 
      1   0.433152D+00  0.312693D+00 -0.568765D+01 -0.354838D+01  0.638496D+00
      2  -0.615845D+00 -0.206443D+00  0.306619D+01  0.110395D+01 -0.437147D+00
      3   0.182693D+00 -0.106251D+00  0.262147D+01  0.244443D+01 -0.201349D+00
      4   0.231271D+01  0.166147D+01  0.509833D+00  0.263715D+00  0.161558D+01
      5   0.607137D+01  0.712923D+00  0.460562D+00  0.517750D+00  0.573789D+01
      6   0.494130D+00  0.221627D+00  0.464322D+01  0.795878D+01  0.735226D+00
                71            72            73            74            75 
      1  -0.473349D+01 -0.180927D+02 -0.109623D+02 -0.161131D+02 -0.378609D+01
      2   0.112151D+01 -0.146075D+02  0.997788D+01  0.998900D+01  0.563611D+01
      3   0.361198D+01  0.327002D+02  0.984443D+00  0.612413D+01 -0.185002D+01
      4   0.788773D+00  0.203115D+00 -0.170079D+02 -0.673864D+00 -0.153822D+02
      5   0.102697D+01  0.476701D+01 -0.153146D+01 -0.171228D+02 -0.761873D+01
      6   0.766659D+01  0.158941D+02 -0.519008D+01  0.364621D+01  0.219902D+00
                76            77            78            79            80 
      1  -0.215239D+02 -0.331960D+00 -0.197865D+02 -0.375661D+01 -0.184718D+02
      2   0.135554D+02  0.766406D+00  0.101973D+02  0.618351D+01  0.849315D+01
      3   0.796844D+01 -0.434446D+00  0.958919D+01 -0.242690D+01  0.997860D+01
      4  -0.320293D+01  0.381807D+01 -0.904666D+00 -0.182391D+02  0.893155D+00
      5  -0.210310D+02 -0.360134D+01  0.133306D+02 -0.114316D+02  0.147298D+02
      6   0.325541D+01  0.190493D+01 -0.876333D+01  0.358807D+01 -0.935314D+01
                81            82            83            84            85 
      1  -0.234342D+01  0.389623D+01 -0.185809D+02  0.381462D+01 -0.186738D+02
      2  -0.206919D+01 -0.103224D+02  0.185344D+01 -0.108373D+02 -0.240773D+00
      3   0.441261D+01  0.642613D+01  0.167275D+02  0.702267D+01  0.189145D+02
      4   0.153610D+02 -0.123668D+02 -0.138771D+02 -0.480794D+01 -0.133234D+02
      5   0.376903D+01  0.161116D+00  0.954852D+00 -0.457022D+01 -0.181759D+01
      6   0.541966D-01  0.725819D+01 -0.699944D+01  0.614684D+01 -0.673259D+01
                86            87            88            89            90 
      1  -0.251321D+01 -0.247365D+01  0.147072D+01 -0.381209D+01 -0.226027D+01
      2  -0.328621D+01  0.999904D+01 -0.112946D+02  0.727031D+01  0.138361D+02
      3   0.579942D+01 -0.752539D+01  0.982384D+01 -0.345822D+01 -0.115759D+02
      4  -0.398140D+01 -0.728874D+01 -0.875836D+01 -0.994221D+01  0.916252D+01
      5  -0.350810D+01  0.176759D+02 -0.532870D+01  0.151910D+02  0.829448D+01
      6  -0.127163D+01  0.570215D+01  0.685820D+01  0.626076D+01 -0.804164D+01
                91            92            93            94            95 
      1  -0.308503D+00 -0.630741D+00  0.392055D-01 -0.566664D+00 -0.465363D+01
      2  -0.395674D+01  0.122647D+01 -0.154425D+01  0.244338D+01 -0.130896D+01
      3   0.426524D+01 -0.595725D+00  0.150504D+01 -0.187671D+01  0.596259D+01
      4  -0.251532D+00  0.208230D+01  0.733482D+00  0.148944D+01 -0.954649D-01
      5   0.165541D+01 -0.122215D+01  0.783682D+01 -0.300356D+01  0.227328D+01
      6  -0.822088D+00  0.105666D+01  0.538139D+00  0.259152D+01 -0.339001D+01
                96            97            98            99           100 
      1   0.753906D+01 -0.195922D+01  0.280026D+01 -0.206903D+02  0.391506D+00
      2   0.843626D+01 -0.185595D+01  0.442519D+01 -0.192340D+02  0.442941D+01
      3  -0.159753D+02  0.381517D+01 -0.722545D+01  0.399243D+02 -0.482092D+01
      4   0.190393D+01  0.753474D+00  0.174282D+01 -0.110139D+01  0.861188D+01
      5  -0.415997D+01  0.695126D+01 -0.942728D+00  0.843977D+01  0.489418D+01
      6   0.565091D+01 -0.126550D+00  0.571280D+01  0.160971D+00  0.549719D+01
               101           102           103           104           105 
      1  -0.316433D+01 -0.218841D+01 -0.316622D+01 -0.174467D+02 -0.695779D+01
      2   0.673166D+01  0.103048D+01  0.658240D+01  0.274642D+02  0.668450D+01
      3  -0.356734D+01  0.115792D+01 -0.341618D+01 -0.100175D+02  0.273286D+00
      4   0.115037D+02  0.409681D+01  0.110530D+02  0.149881D+02  0.493619D+01
      5   0.582215D+01  0.488477D+01  0.530000D+01  0.630261D+01  0.414750D+01
      6   0.727382D+01  0.540910D+01  0.626287D+01  0.208737D+02  0.125874D+02
               106           107           108           109           110 
      1  -0.228760D+01 -0.339867D+01 -0.575961D+01  0.193927D+01 -0.310193D+01
      2   0.280187D+00  0.208195D+01  0.171421D+01  0.913277D+01  0.143898D+02
      3   0.200741D+01  0.131672D+01  0.404540D+01 -0.110720D+02 -0.112879D+02
      4   0.152855D+01  0.229825D+01  0.301477D+01  0.217718D+02  0.195878D+02
      5   0.243406D+01  0.274286D+01  0.324170D+01 -0.235928D+00 -0.190437D+00
      6   0.349636D+01  0.828168D+01  0.580665D+01  0.171985D+01  0.111211D+01
               111           112           113           114           115 
      1   0.289790D-01 -0.147940D+01 -0.543290D+01 -0.430881D-01 -0.258734D+00
      2  -0.338714D+00  0.809011D+01  0.150066D+02  0.233390D+00  0.126536D+01
      3   0.309735D+00 -0.661071D+01 -0.957365D+01 -0.190302D+00 -0.100663D+01
      4   0.388831D+00  0.122760D+02  0.123292D+02  0.170875D+00  0.264710D+01
      5   0.204733D+01 -0.214704D+00  0.166980D+00  0.942947D+00  0.275791D+01
      6   0.315829D+01  0.831464D+00  0.109729D+01  0.273183D+01  0.332570D+01
               116           117           118           119           120 
      1  -0.817946D+00 -0.927023D+00 -0.272098D+01 -0.188846D+01  0.401784D+01
      2   0.193985D+01  0.126770D+01  0.167654D+01  0.119506D+01 -0.141732D+01
      3  -0.112190D+01 -0.340672D+00  0.104444D+01  0.693403D+00 -0.260052D+01
      4   0.250196D+01  0.304487D+01  0.173898D+01  0.122212D+01  0.187993D+00
      5   0.187979D+01  0.469559D+00  0.993664D+00  0.881102D+00  0.653793D+00
      6   0.427528D+01  0.272253D+00 -0.142776D+01 -0.129039D+01  0.100946D+01
               121           122           123           124           125 
      1  -0.370501D+01 -0.858705D+01  0.808655D+01  0.619886D+01  0.827912D+01
      2   0.135718D+01  0.116228D+02 -0.538794D+01 -0.311925D+01 -0.593246D+01
      3   0.234782D+01 -0.303579D+01 -0.269862D+01 -0.307961D+01 -0.234666D+01
      4   0.658162D+01 -0.156285D+02  0.893915D+01 -0.304101D+01  0.105388D+02
      5  -0.113251D+01  0.937121D+01 -0.115958D+02  0.569724D+01 -0.110209D+02
      6   0.646231D+00 -0.110878D+02  0.110931D+02 -0.130132D+01  0.114951D+02
               126           127           128           129           130 
      1  -0.817633D+01  0.153420D+02 -0.446900D+01 -0.616220D+01 -0.531894D+01
      2   0.637167D+00 -0.662502D+01 -0.485844D+00  0.177603D+01 -0.810972D+00
      3   0.753917D+01 -0.871695D+01  0.495484D+01  0.438616D+01  0.612992D+01
      4  -0.103163D+02 -0.958652D+01  0.971887D+01  0.772407D+01  0.124256D+02
      5   0.142001D+02 -0.828046D+01  0.665834D+01  0.993617D+01  0.771750D+01
      6  -0.120036D+02  0.384625D+01 -0.248955D+01 -0.289709D+01 -0.360020D+01
               131           132           133           134           135 
      1   0.182792D+01  0.317760D+01 -0.129067D+02  0.422567D+01  0.332713D+01
      2   0.522236D+01  0.995529D+00  0.524743D+01  0.168361D+01 -0.280969D+01
      3  -0.705029D+01 -0.417313D+01  0.765932D+01 -0.590928D+01 -0.517438D+00
      4  -0.155351D+02 -0.843441D+01  0.134089D+02 -0.132993D+02 -0.115995D+02
      5  -0.753345D+01 -0.997746D+01  0.141208D+02 -0.109222D+02 -0.204995D+02
      6   0.566440D+01  0.744647D+01 -0.531027D+01  0.802843D+01  0.963899D+01
               136           137           138           139           140 
      1   0.436681D+02  0.112598D+02  0.106682D+02  0.230332D+02  0.817016D+01
      2  -0.255961D+02 -0.731032D+01 -0.849032D+01 -0.136630D+02 -0.424969D+01
      3  -0.180721D+02 -0.394951D+01 -0.217787D+01 -0.937018D+01 -0.392047D+01
      4   0.810883D+01  0.994754D+01  0.370488D+01  0.109408D+02  0.116090D+02
      5   0.154423D+02  0.570054D+01  0.124440D+02  0.100721D+02  0.509332D+01
      6   0.144795D+01  0.119036D+01  0.173064D+00  0.177640D+01  0.242104D+01
               141           142           143           144           145 
      1   0.627618D+01  0.123133D+02  0.437583D+01  0.720103D+01 -0.860065D+01
      2  -0.534677D+01 -0.968320D+01 -0.353572D+01 -0.662708D+01  0.722083D+01
      3  -0.929407D+00 -0.263006D+01 -0.840119D+00 -0.573951D+00  0.137982D+01
      4   0.380410D+01  0.388569D+01  0.396194D+01  0.141222D+01 -0.681046D+01
      5   0.686568D+01  0.138065D+02  0.272517D+01  0.958549D+01  0.809860D+01
      6   0.300932D+01  0.366236D+00  0.336183D+01  0.922427D+00 -0.653532D+01
               146           147           148           149           150 
      1   0.127244D+02 -0.819833D+01  0.972966D+01 -0.137930D+02  0.761662D+01
      2  -0.107901D+02  0.289582D+01 -0.750707D+01  0.158706D+02 -0.506904D+01
      3  -0.193426D+01  0.530251D+01 -0.222259D+01 -0.207760D+01 -0.254757D+01
      4   0.391596D+01 -0.527246D+00  0.605553D+01 -0.505961D-01  0.628659D+00
      5  -0.305050D+01  0.186441D+01 -0.379601D+01  0.217427D+01 -0.180426D+01
      6   0.101457D+02 -0.874668D+01  0.608688D+01 -0.123939D+02  0.827169D+01
               151           152           153           154           155 
      1  -0.467072D+01  0.662130D+01 -0.712060D+01  0.196973D+02  0.866425D+01
      2   0.237795D+01 -0.367848D+01  0.455965D-01 -0.127358D+01  0.563365D+01
      3   0.229277D+01 -0.294282D+01  0.707500D+01 -0.184237D+02 -0.142979D+02
      4  -0.828177D+00  0.125923D+01 -0.179348D+01  0.241080D+02  0.208897D+02
      5   0.357821D+01 -0.206441D+01 -0.164792D-01 -0.704381D+01 -0.475864D+01
      6  -0.518854D+01  0.722416D+01 -0.647833D+01 -0.394622D+01 -0.379356D+01
               156           157           158           159           160 
      1   0.185063D+01  0.872681D+01  0.166114D+01  0.141799D+01  0.535209D+01
      2   0.229848D+01  0.486646D+01  0.133533D+02  0.506946D+00  0.117840D+01
      3  -0.414912D+01 -0.135933D+02 -0.150144D+02 -0.192493D+01 -0.653049D+01
      4   0.450869D+00  0.193787D+02  0.216950D+02  0.916134D+00  0.635283D+01
      5   0.631691D+01 -0.464480D+01 -0.339866D+01  0.208086D+01  0.335071D+01
      6   0.366238D+01 -0.293755D+01 -0.567791D+01  0.391962D+01  0.189412D+01
               161           162           163           164           165 
      1   0.145030D+01  0.237228D+01  0.415385D+01  0.168739D+00 -0.304622D+01
      2   0.297778D+01 -0.573541D+00 -0.637936D+01  0.239400D+01  0.901622D+01
      3  -0.442808D+01 -0.179874D+01  0.222551D+01 -0.256273D+01 -0.596999D+01
      4   0.664912D+01  0.325583D+01  0.125077D+01  0.404882D+01  0.246794D-01
      5   0.813585D+00  0.139922D+01 -0.995055D+01  0.212459D+01  0.127348D+02
      6   0.197428D+01  0.269593D+01 -0.833000D+00 -0.114470D+01  0.635674D+00
               166           167           168           169           170 
      1  -0.158058D+01 -0.279010D+00 -0.176404D+01 -0.320632D+01  0.506740D+00
      2   0.489602D+01 -0.354708D+01 -0.956825D+01  0.103916D+02 -0.637180D+01
      3  -0.331544D+01  0.382609D+01  0.113323D+02 -0.718533D+01  0.586506D+01
      4   0.297723D+01 -0.410019D+01 -0.232942D+01 -0.580206D+00 -0.350074D+01
      5   0.683810D+01 -0.413527D+01 -0.112985D+02  0.143350D+02 -0.482045D+01
      6  -0.819146D+00  0.521845D+01  0.336689D+01  0.810454D+00  0.545605D+01
               171 
      1  -0.880177D+01
      2  -0.228806D+02
      3   0.316823D+02
      4  -0.154031D+01
      5  -0.256692D+02
      6  -0.353640D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 18:31:04 2021, MaxMem= 10737418240 cpu:           10924.2 elap:             683.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.31960 -19.29300 -19.26289 -10.43744 -10.37576
 Alpha  occ. eigenvalues --  -10.36828 -10.33701 -10.30830 -10.30208  -1.21296
 Alpha  occ. eigenvalues --   -1.14059  -1.13008  -0.93949  -0.83138  -0.80486
 Alpha  occ. eigenvalues --   -0.79968  -0.68946  -0.66803  -0.63722  -0.60884
 Alpha  occ. eigenvalues --   -0.58634  -0.56857  -0.54800  -0.52486  -0.51394
 Alpha  occ. eigenvalues --   -0.50099  -0.49019  -0.48321  -0.47623  -0.45307
 Alpha  occ. eigenvalues --   -0.43806  -0.42620  -0.40148  -0.39445  -0.35938
 Alpha virt. eigenvalues --    0.05342   0.07566   0.09254   0.10324   0.10864
 Alpha virt. eigenvalues --    0.13163   0.13319   0.13833   0.15193   0.15592
 Alpha virt. eigenvalues --    0.16428   0.17150   0.18035   0.18581   0.19729
 Alpha virt. eigenvalues --    0.19912   0.20442   0.21807   0.22857   0.23698
 Alpha virt. eigenvalues --    0.24344   0.24770   0.24996   0.25940   0.26615
 Alpha virt. eigenvalues --    0.27458   0.27819   0.28172   0.29471   0.30678
 Alpha virt. eigenvalues --    0.31874   0.33009   0.33146   0.34138   0.35635
 Alpha virt. eigenvalues --    0.36346   0.36706   0.37456   0.37946   0.38382
 Alpha virt. eigenvalues --    0.38765   0.39602   0.40013   0.40610   0.40927
 Alpha virt. eigenvalues --    0.41530   0.41788   0.42336   0.43454   0.44127
 Alpha virt. eigenvalues --    0.44703   0.44899   0.45356   0.46150   0.46821
 Alpha virt. eigenvalues --    0.47449   0.48216   0.48463   0.49337   0.50199
 Alpha virt. eigenvalues --    0.51093   0.51758   0.52225   0.53305   0.53580
 Alpha virt. eigenvalues --    0.53684   0.55174   0.55672   0.56323   0.56726
 Alpha virt. eigenvalues --    0.57653   0.58644   0.59014   0.59145   0.60185
 Alpha virt. eigenvalues --    0.60767   0.61548   0.62071   0.62754   0.63732
 Alpha virt. eigenvalues --    0.64326   0.64573   0.65201   0.65953   0.66490
 Alpha virt. eigenvalues --    0.67834   0.68340   0.69530   0.70885   0.71750
 Alpha virt. eigenvalues --    0.72440   0.73158   0.73638   0.74959   0.75618
 Alpha virt. eigenvalues --    0.77435   0.78624   0.79108   0.79481   0.80692
 Alpha virt. eigenvalues --    0.82339   0.82755   0.84256   0.85785   0.87353
 Alpha virt. eigenvalues --    0.88544   0.89153   0.91053   0.91902   0.93412
 Alpha virt. eigenvalues --    0.95411   0.96926   0.98209   0.98571   1.01128
 Alpha virt. eigenvalues --    1.02917   1.04746   1.05638   1.06249   1.08006
 Alpha virt. eigenvalues --    1.09021   1.10521   1.10749   1.11974   1.12920
 Alpha virt. eigenvalues --    1.13719   1.16452   1.18479   1.22506   1.22729
 Alpha virt. eigenvalues --    1.25019   1.26208   1.28720   1.30557   1.33605
 Alpha virt. eigenvalues --    1.37905   1.38907   1.41499   1.41996   1.43943
 Alpha virt. eigenvalues --    1.45894   1.48166   1.49785   1.50073   1.51728
 Alpha virt. eigenvalues --    1.55808   1.57200   1.61463   1.64849   1.66176
 Alpha virt. eigenvalues --    1.68572   1.69462   1.73781   1.75118   1.77002
 Alpha virt. eigenvalues --    1.79628   1.82595   1.83959   1.84745   1.86145
 Alpha virt. eigenvalues --    1.87860   1.89927   1.90707   1.92842   1.94036
 Alpha virt. eigenvalues --    1.96304   1.97337   1.98129   1.99517   2.01378
 Alpha virt. eigenvalues --    2.05058   2.05886   2.06926   2.10795   2.11442
 Alpha virt. eigenvalues --    2.11696   2.14290   2.15603   2.17048   2.17300
 Alpha virt. eigenvalues --    2.18609   2.21503   2.23777   2.25960   2.26534
 Alpha virt. eigenvalues --    2.28123   2.29665   2.33140   2.34702   2.37043
 Alpha virt. eigenvalues --    2.38519   2.41102   2.41415   2.44232   2.44574
 Alpha virt. eigenvalues --    2.48134   2.49676   2.51246   2.55598   2.58609
 Alpha virt. eigenvalues --    2.59406   2.66740   2.67149   2.68386   2.73394
 Alpha virt. eigenvalues --    2.74070   2.76221   2.80968   2.83535   2.93080
 Alpha virt. eigenvalues --    2.95483   2.97997   3.03998   3.05533   3.07173
 Alpha virt. eigenvalues --    3.11643   3.11862   3.14515   3.15800   3.19591
 Alpha virt. eigenvalues --    3.19821   3.22223   3.22601   3.24991   3.26986
 Alpha virt. eigenvalues --    3.29936   3.33506   3.37613   3.47484   3.58099
 Alpha virt. eigenvalues --    3.63633   3.83602   3.93421   4.04134
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  O    8.971952  -0.287460   0.058358   0.047365   0.013058   0.070331
     2  C   -0.287460   5.726643   0.117012  -0.126511  -0.304884  -0.117660
     3  O    0.058358   0.117012   8.351137  -0.004598   0.065268  -0.011324
     4  C    0.047365  -0.126511  -0.004598   5.606557  -0.520299   0.081354
     5  C    0.013058  -0.304884   0.065268  -0.520299  13.974570  -0.471274
     6  C    0.070331  -0.117660  -0.011324   0.081354  -0.471274   4.640240
     7  O   -0.027843  -0.042954   0.014471   0.058307  -0.114163  -0.051544
     8  H    0.028059   0.063836  -0.041692   0.143327  -0.420369   0.044329
     9  C   -0.009398   0.093394  -0.009340   0.003865  -1.611893   0.044291
    10  C    0.008711   0.003636  -0.003079  -0.025542  -0.092612  -0.003811
    11  H   -0.043327   0.004524  -0.010494   0.031089  -0.018356   0.307677
    12  H   -0.093594   0.064794   0.000627   0.042557  -0.225421   0.062738
    13  H    0.017340  -0.058123  -0.008518   0.109023   0.033177   0.013862
    14  H   -0.010501   0.031637  -0.002214  -0.041234  -0.385058   0.033834
    15  H    0.000527  -0.006546   0.000543   0.013289   0.352299  -0.011205
    16  H    0.002225  -0.009937   0.000602   0.011985   0.202393   0.005171
    17  H   -0.001259   0.022717  -0.002604  -0.055819   0.170672  -0.040095
    18  H   -0.002290   0.007254  -0.001364   0.034779  -0.061568   0.045308
    19  H   -0.006342   0.021310  -0.002924   0.001145  -0.007577   0.011065
               7          8          9         10         11         12
     1  O   -0.027843   0.028059  -0.009398   0.008711  -0.043327  -0.093594
     2  C   -0.042954   0.063836   0.093394   0.003636   0.004524   0.064794
     3  O    0.014471  -0.041692  -0.009340  -0.003079  -0.010494   0.000627
     4  C    0.058307   0.143327   0.003865  -0.025542   0.031089   0.042557
     5  C   -0.114163  -0.420369  -1.611893  -0.092612  -0.018356  -0.225421
     6  C   -0.051544   0.044329   0.044291  -0.003811   0.307677   0.062738
     7  O    8.288864  -0.050317   0.033772   0.020185  -0.034024   0.007272
     8  H   -0.050317   1.034040   0.103325  -0.009879   0.005399   0.003075
     9  C    0.033772   0.103325   5.465475  -0.061788  -0.038235   0.133203
    10  C    0.020185  -0.009879  -0.061788   4.412988   0.020640  -0.061634
    11  H   -0.034024   0.005399  -0.038235   0.020640   1.059933  -0.231356
    12  H    0.007272   0.003075   0.133203  -0.061634  -0.231356   1.322767
    13  H    0.167265  -0.011975  -0.010497  -0.003522   0.003813  -0.001925
    14  H    0.033784   0.021878   0.534348   0.016729   0.013032   0.016864
    15  H   -0.022001  -0.009895  -0.040644   0.004372  -0.002311  -0.002000
    16  H    0.003211   0.004525   0.050175   0.010159  -0.005929  -0.002009
    17  H    0.001832  -0.004214   0.005966   0.287227   0.001345  -0.021468
    18  H   -0.000590   0.009995   0.053734   0.038063  -0.000794   0.030811
    19  H    0.009276   0.034967   0.030637   0.112369  -0.001123   0.005137
              13         14         15         16         17         18
     1  O    0.017340  -0.010501   0.000527   0.002225  -0.001259  -0.002290
     2  C   -0.058123   0.031637  -0.006546  -0.009937   0.022717   0.007254
     3  O   -0.008518  -0.002214   0.000543   0.000602  -0.002604  -0.001364
     4  C    0.109023  -0.041234   0.013289   0.011985  -0.055819   0.034779
     5  C    0.033177  -0.385058   0.352299   0.202393   0.170672  -0.061568
     6  C    0.013862   0.033834  -0.011205   0.005171  -0.040095   0.045308
     7  O    0.167265   0.033784  -0.022001   0.003211   0.001832  -0.000590
     8  H   -0.011975   0.021878  -0.009895   0.004525  -0.004214   0.009995
     9  C   -0.010497   0.534348  -0.040644   0.050175   0.005966   0.053734
    10  C   -0.003522   0.016729   0.004372   0.010159   0.287227   0.038063
    11  H    0.003813   0.013032  -0.002311  -0.005929   0.001345  -0.000794
    12  H   -0.001925   0.016864  -0.002000  -0.002009  -0.021468   0.030811
    13  H    0.621483  -0.002213   0.001951  -0.000452  -0.000123  -0.000139
    14  H   -0.002213   0.792461  -0.072024  -0.050220   0.000904   0.005061
    15  H    0.001951  -0.072024   0.629397  -0.018240  -0.002627  -0.019143
    16  H   -0.000452  -0.050220  -0.018240   0.647223  -0.002352   0.024197
    17  H   -0.000123   0.000904  -0.002627  -0.002352   0.640849  -0.044911
    18  H   -0.000139   0.005061  -0.019143   0.024197  -0.044911   0.771197
    19  H   -0.001524   0.004811   0.012753  -0.012115  -0.043926  -0.033294
              19
     1  O   -0.006342
     2  C    0.021310
     3  O   -0.002924
     4  C    0.001145
     5  C   -0.007577
     6  C    0.011065
     7  O    0.009276
     8  H    0.034967
     9  C    0.030637
    10  C    0.112369
    11  H   -0.001123
    12  H    0.005137
    13  H   -0.001524
    14  H    0.004811
    15  H    0.012753
    16  H   -0.012115
    17  H   -0.043926
    18  H   -0.033294
    19  H    0.727941
 Mulliken charges:
               1
     1  O   -0.735913
     2  C    0.797319
     3  O   -0.509868
     4  C    0.589362
     5  C   -4.577963
     6  C    1.346712
     7  O   -0.294806
     8  H    0.051588
     9  C    1.229612
    10  C    1.326787
    11  H   -0.061500
    12  H   -0.050438
    13  H    0.131098
    14  H    0.058119
    15  H    0.191506
    16  H    0.139387
    17  H    0.087889
    18  H    0.143695
    19  H    0.137413
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O   -0.735913
     2  C    0.797319
     3  O   -0.509868
     4  C    0.640950
     5  C   -4.577963
     6  C    1.234774
     7  O   -0.163708
     9  C    1.618625
    10  C    1.695784
 Electronic spatial extent (au):  <R**2>=           1087.8551
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.7138    Y=              0.2290    Z=              0.2634  Tot=              3.7302
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -62.2378   YY=            -53.5362   ZZ=            -52.6554
   XY=              5.7419   XZ=             -0.5691   YZ=              0.9708
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.0946   YY=              2.6069   ZZ=              3.4877
   XY=              5.7419   XZ=             -0.5691   YZ=              0.9708
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -19.6530  YYY=              5.3342  ZZZ=             -2.8910  XYY=              9.0069
  XXY=              8.5532  XXZ=             -6.1442  XZZ=             -0.1298  YZZ=              1.4959
  YYZ=              1.4333  XYZ=             -2.8955
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -825.8638 YYYY=           -376.0664 ZZZZ=           -249.0319 XXXY=             15.7934
 XXXZ=            -15.5867 YYYX=             29.6641 YYYZ=              5.5960 ZZZX=              0.4600
 ZZZY=              5.3510 XXYY=           -174.7063 XXZZ=           -171.5372 YYZZ=           -107.0073
 XXYZ=             -0.0687 YYXZ=              4.9492 ZZXY=             -0.1804
 N-N= 4.970194218960D+02 E-N=-2.066759960672D+03  KE= 4.552265971714D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 23 18:31:05 2021, MaxMem= 10737418240 cpu:               5.0 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.38050933D+00 1.20939964D-01 9.20778122D-02
 Polarizability= 8.73560390D+01 2.37664587D+00 7.40382106D+01
                 4.08341163D+00 1.01509089D+00 7.13563145D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -2.0413   -2.0436        1.0424    1.0421
 2      2.0413    2.0436       -0.5357   -0.5357       -6.7677   -6.7691
 3     -1.0424   -1.0421        8.0941    8.0973        0.5370    0.5357
 4      0.5357    0.5357        0.0000    0.0000       -1.0439   -1.0421
 5     -1.3264   -1.3282        1.0439    1.0421       -2.0417   -2.0436
 6     -0.5370   -0.5357        2.0417    2.0436       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        6.1309    6.1309        3.1264    3.1264
 2      1.6070    1.6070       -0.0000    0.0000        3.1264    3.1264
 3      1.6070    1.6070        6.1309    6.1309        0.0000    0.0000
 4      6.1309    6.1309       -1.6070   -1.6070      -20.3072  -20.3072
 5     -3.1264   -3.1264       24.2918   24.2918        1.6070    1.6070
 6     -3.9846   -3.9846        3.1264    3.1264       -6.1309   -6.1309
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0464    0.0000        7.9267    8.1746       -4.4470   -4.1686
 2     -8.0035   -8.1746        1.9536    2.1427       26.6789   27.0763
 3      4.4044    4.1686      -32.5560  -32.3891       -2.2389   -2.1427
 4     -2.2249   -2.1427       -0.0618    0.0000        3.9376    4.1686
 5      5.1996    5.3128       -4.1023   -4.1686        8.0348    8.1746
 6      2.0459    2.1427       -8.1018   -8.1746       -0.1519    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.1114    0.0000       -5.8681   -6.0246      -13.5872  -13.4219
 2      5.7836    6.0246        2.2680    1.8940       -6.3875   -6.1713
 3     13.5808   13.4219      -23.6202  -22.8202       -1.8157   -1.8940
 4     -1.6812   -1.8940       -0.0500    0.0000       13.5680   13.4219
 5     29.1619   28.9915      -13.4445  -13.4219       -6.3761   -6.0246
 6      1.6797    1.8940        5.9713    6.0246       -0.1270    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      5.2087    5.4436       -6.2023   -6.2156       26.3315   26.3091
 2      5.3278    5.3382       -9.4836   -9.5018       26.4071   26.3091
 3      5.3760    5.3382       -6.1329   -6.2156       39.7234   39.5089
 4      3.2418    3.2862        0.1455    0.1054      -16.5949  -16.4298
 5     13.3268   13.1997      -27.7767  -26.9994       -0.2848   -0.1054
 6     43.7989   43.4292      -13.5295  -13.1997       -3.4627   -3.2862
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.5123   -3.5133   -0.0002    0.0004    0.0006    7.4972
 Low frequencies ---   79.8270  183.5030  209.6441
 Diagonal vibrational polarizability:
       11.1112142      31.7701491      20.4269910
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   18796.99
                      1                      2                      3
                      A                      A                      A
 Frequencies --     79.8238               183.5024               209.6440
 Red. masses --      5.3286                 3.6827                 1.1920
 Frc consts  --      0.0200                 0.0731                 0.0309
 IR Inten    --      3.4978                 0.6266                 0.1246
 RamAct Fr= 1--      0.6302                 0.5624                 0.1570
  Dep-P Fr= 1--      0.7492                 0.7232                 0.7172
  Dep-U Fr= 1--      0.8566                 0.8394                 0.8353
 Alpha2 Fr= 1--      0.0000                 0.0003                 0.0001
 Beta2  Fr= 1--      0.0900                 0.0787                 0.0219
 AlphaG Fr= 1--      0.0003                -0.0029                -0.0006
 Gamma2 Fr= 1--     -0.0960                 0.1454                 0.0843
 Delta2 Fr= 1--     -0.0584                -0.0142                 0.0178
 Raman1 Fr= 1--       2.521                  2.250                  0.628
 ROA1   Fr= 1--     -11.080                 13.499                  8.660
 CID1   Fr= 1--      -4.396                  6.001                 13.791
 Raman2 Fr= 1--       1.080                  0.944                  0.262
 ROA2   Fr= 1--      -1.836                  3.602                  1.879
 CID2   Fr= 1--      -1.701                  3.816                  7.166
 Raman3 Fr= 1--       2.159                  1.888                  0.525
 ROA3   Fr= 1--     -11.080                 13.499                  8.660
 CID3   Fr= 1--      -5.131                  7.149                 16.510
 RC180  Fr= 1--       0.713                  0.679                  0.671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.11   0.06    -0.06  -0.17   0.23     0.02   0.00  -0.00
     2   6     0.03   0.01  -0.07    -0.01  -0.01   0.05     0.01   0.00   0.00
     3   8     0.08   0.19  -0.26     0.02   0.16  -0.09     0.00   0.02   0.01
     4   6     0.01  -0.08   0.06    -0.01   0.01   0.01    -0.01  -0.02  -0.00
     5   6    -0.01  -0.03  -0.01    -0.02   0.02  -0.01     0.00  -0.02  -0.01
     6   6    -0.00  -0.15   0.07     0.03   0.11  -0.03     0.01  -0.01  -0.01
     7   8    -0.01   0.05   0.27     0.05  -0.05  -0.08    -0.04  -0.03  -0.02
     8   1     0.03  -0.25   0.09    -0.04   0.07  -0.00    -0.02  -0.01  -0.00
     9   6     0.08   0.04  -0.16    -0.02   0.06   0.10     0.04   0.06   0.05
    10   6    -0.19   0.06   0.02    -0.00  -0.12  -0.14    -0.03  -0.03  -0.03
    11   1    -0.01  -0.25   0.01     0.31   0.27   0.05     0.02  -0.01  -0.01
    12   1     0.00  -0.17   0.17    -0.10   0.21  -0.27     0.03  -0.02  -0.02
    13   1     0.03  -0.03   0.28     0.11  -0.13  -0.17    -0.06   0.01  -0.01
    14   1     0.20  -0.03  -0.20    -0.03   0.20   0.23    -0.07  -0.26  -0.30
    15   1     0.05   0.14  -0.24    -0.03  -0.09   0.20     0.43   0.47  -0.02
    16   1     0.07   0.07  -0.18    -0.02   0.12  -0.01    -0.22   0.08   0.55
    17   1    -0.25   0.02   0.13    -0.03  -0.24  -0.31    -0.01   0.04   0.07
    18   1    -0.20   0.09  -0.02    -0.08  -0.00  -0.20     0.06  -0.10  -0.10
    19   1    -0.24   0.14  -0.05     0.10  -0.25  -0.02    -0.17  -0.04  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --    218.4362               250.2513               278.6421
 Red. masses --      2.8721                 1.2778                 2.6334
 Frc consts  --      0.0807                 0.0472                 0.1205
 IR Inten    --      1.3322                 1.3949                13.9168
 RamAct Fr= 1--      0.2092                 0.2647                 0.3905
  Dep-P Fr= 1--      0.7215                 0.7493                 0.6401
  Dep-U Fr= 1--      0.8382                 0.8567                 0.7805
 Alpha2 Fr= 1--      0.0001                 0.0000                 0.0008
 Beta2  Fr= 1--      0.0292                 0.0378                 0.0508
 AlphaG Fr= 1--     -0.0013                 0.0002                 0.0002
 Gamma2 Fr= 1--     -0.1467                 0.0212                 0.0200
 Delta2 Fr= 1--      0.0378                 0.0583                -0.1700
 Raman1 Fr= 1--       0.837                  1.059                  1.562
 ROA1   Fr= 1--     -12.877                  3.902                 -3.521
 CID1   Fr= 1--     -15.387                  3.686                 -2.254
 Raman2 Fr= 1--       0.351                  0.453                  0.610
 ROA2   Fr= 1--      -3.824                  0.043                  1.839
 CID2   Fr= 1--     -10.902                  0.094                  3.017
 Raman3 Fr= 1--       0.701                  0.907                  1.219
 ROA3   Fr= 1--     -12.877                  3.902                 -3.521
 CID3   Fr= 1--     -18.357                  4.303                 -2.888
 RC180  Fr= 1--       0.676                  0.713                  0.561
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.07  -0.14   0.10     0.01  -0.03   0.02    -0.02   0.05  -0.04
     2   6    -0.02  -0.03  -0.03     0.01   0.01  -0.02    -0.07  -0.00   0.03
     3   8    -0.02  -0.08  -0.01    -0.01  -0.03   0.03    -0.07   0.11   0.01
     4   6     0.00   0.06  -0.05     0.00   0.02  -0.03    -0.04  -0.02   0.02
     5   6     0.01   0.04  -0.06     0.01   0.00  -0.02    -0.04   0.00  -0.03
     6   6     0.00   0.04  -0.05     0.01  -0.04  -0.00    -0.04  -0.02  -0.02
     7   8    -0.01   0.15   0.11    -0.08   0.06   0.02     0.25  -0.02   0.04
     8   1     0.00  -0.05  -0.03     0.01  -0.02  -0.03    -0.11  -0.04   0.02
     9   6    -0.07  -0.08  -0.05     0.02   0.02  -0.00    -0.10  -0.08  -0.03
    10   6     0.18   0.05  -0.01     0.04   0.00  -0.02     0.05   0.01   0.01
    11   1     0.16   0.10  -0.02     0.01  -0.08  -0.03    -0.08  -0.06  -0.04
    12   1    -0.11   0.10  -0.15     0.01  -0.05   0.04    -0.00  -0.04   0.04
    13   1    -0.04   0.17   0.21    -0.12   0.13   0.07     0.39  -0.30   0.01
    14   1    -0.20  -0.21  -0.23     0.01  -0.03  -0.06    -0.22  -0.28  -0.26
    15   1     0.02   0.08  -0.11     0.11   0.09  -0.01     0.05   0.15  -0.10
    16   1    -0.09  -0.18   0.17    -0.03   0.03   0.09    -0.16  -0.18   0.27
    17   1     0.33   0.33   0.14    -0.09  -0.35  -0.41     0.03  -0.13  -0.21
    18   1     0.41  -0.23  -0.01    -0.33   0.35   0.18    -0.12   0.14   0.17
    19   1    -0.06   0.04  -0.10     0.55   0.01   0.17     0.34   0.02   0.11
                      7                      8                      9
                      A                      A                      A
 Frequencies --    310.0365               349.9609               367.2846
 Red. masses --      2.2932                 2.3697                 2.3850
 Frc consts  --      0.1299                 0.1710                 0.1896
 IR Inten    --      3.0351                 4.1394                 1.1630
 RamAct Fr= 1--      1.1514                 0.9674                 0.5868
  Dep-P Fr= 1--      0.6352                 0.3260                 0.6021
  Dep-U Fr= 1--      0.7769                 0.4917                 0.7516
 Alpha2 Fr= 1--      0.0024                 0.0092                 0.0016
 Beta2  Fr= 1--      0.1491                 0.0793                 0.0735
 AlphaG Fr= 1--      0.0081                -0.0029                -0.0070
 Gamma2 Fr= 1--      0.2502                 0.1858                -0.1567
 Delta2 Fr= 1--      0.1050                 0.1478                -0.0418
 Raman1 Fr= 1--       4.605                  3.870                  2.347
 ROA1   Fr= 1--      27.379                 22.564                -16.385
 CID1   Fr= 1--       5.945                  5.831                 -6.981
 Raman2 Fr= 1--       1.789                  0.951                  0.882
 ROA2   Fr= 1--       5.165                  3.277                 -3.427
 CID2   Fr= 1--       2.887                  3.444                 -3.885
 Raman3 Fr= 1--       3.578                  1.903                  1.764
 ROA3   Fr= 1--      27.379                 22.564                -16.385
 CID3   Fr= 1--       7.652                 11.860                 -9.287
 RC180  Fr= 1--       0.554                 -0.017                  0.503
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.03   0.02     0.06  -0.02   0.00     0.05  -0.06  -0.04
     2   6     0.06  -0.01   0.02     0.05   0.02  -0.03    -0.01  -0.05  -0.01
     3   8     0.09  -0.07  -0.07     0.04  -0.03   0.02    -0.04   0.08   0.04
     4   6     0.04   0.01   0.07     0.04   0.04  -0.07    -0.03  -0.10  -0.03
     5   6     0.01   0.02   0.07     0.02   0.02  -0.06    -0.01  -0.06  -0.07
     6   6     0.03   0.17   0.00     0.04  -0.08  -0.00     0.06   0.06  -0.14
     7   8    -0.04  -0.04  -0.02     0.07   0.08  -0.01    -0.03  -0.10   0.02
     8   1     0.07   0.06   0.06     0.02   0.00  -0.06    -0.06  -0.15  -0.02
     9   6    -0.06  -0.14  -0.07    -0.12  -0.08   0.16    -0.00   0.01   0.06
    10   6    -0.11   0.03   0.04    -0.15   0.06  -0.07     0.01   0.15   0.10
    11   1     0.12   0.38   0.13     0.02  -0.19  -0.08     0.19   0.26  -0.02
    12   1    -0.03   0.24  -0.23     0.07  -0.11   0.11     0.04   0.11  -0.38
    13   1    -0.04   0.02  -0.11    -0.04   0.20   0.27    -0.14   0.04   0.25
    14   1    -0.17  -0.32  -0.29    -0.39   0.05   0.20    -0.03   0.12   0.15
    15   1    -0.09   0.06  -0.21    -0.05  -0.26   0.30     0.07  -0.10   0.16
    16   1     0.01  -0.33   0.13    -0.10  -0.16   0.24    -0.05   0.09   0.02
    17   1    -0.22  -0.14   0.00    -0.25  -0.03   0.06    -0.02   0.16   0.21
    18   1    -0.25   0.20   0.05    -0.17   0.14  -0.19    -0.08   0.13   0.36
    19   1     0.02   0.08   0.06    -0.24   0.10  -0.14     0.13   0.42  -0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    377.1064               469.7915               543.6895
 Red. masses --      1.2292                 3.9103                 3.6256
 Frc consts  --      0.1030                 0.5085                 0.6314
 IR Inten    --    121.7275                 1.3797                 4.7780
 RamAct Fr= 1--      0.7894                 1.4634                 1.1140
  Dep-P Fr= 1--      0.7356                 0.5961                 0.2338
  Dep-U Fr= 1--      0.8476                 0.7470                 0.3790
 Alpha2 Fr= 1--      0.0002                 0.0042                 0.0138
 Beta2  Fr= 1--      0.1115                 0.1822                 0.0704
 AlphaG Fr= 1--      0.0004                -0.0066                -0.0132
 Gamma2 Fr= 1--     -0.0040                 0.1081                -0.5908
 Delta2 Fr= 1--      0.0017                 0.2000                -0.2915
 Raman1 Fr= 1--       3.158                  5.854                  4.456
 ROA1   Fr= 1--      -0.325                 16.776                -66.041
 CID1   Fr= 1--      -0.103                  2.866                -14.821
 Raman2 Fr= 1--       1.338                  2.186                  0.844
 ROA2   Fr= 1--      -0.108                  0.994                -11.846
 CID2   Fr= 1--      -0.081                  0.455                -14.030
 Raman3 Fr= 1--       2.677                  4.372                  1.689
 ROA3   Fr= 1--      -0.325                 16.776                -66.041
 CID3   Fr= 1--      -0.122                  3.837                -39.108
 RC180  Fr= 1--       0.695                  0.494                 -0.242
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.02   0.02   0.01    -0.04  -0.10  -0.06     0.00  -0.11  -0.09
     2   6    -0.00   0.00   0.02    -0.05   0.03  -0.15     0.04  -0.08  -0.09
     3   8     0.01   0.01  -0.03    -0.15   0.08   0.10    -0.04   0.13   0.12
     4   6    -0.01  -0.00   0.02     0.08   0.05  -0.10     0.15  -0.07   0.03
     5   6    -0.01   0.01   0.02     0.07  -0.09   0.12     0.07   0.18   0.07
     6   6    -0.02   0.01   0.02    -0.04   0.06  -0.01    -0.08   0.04   0.08
     7   8     0.05  -0.06  -0.06     0.08   0.14  -0.03    -0.07  -0.13   0.03
     8   1    -0.03   0.04   0.01     0.27   0.01  -0.10     0.40  -0.14   0.04
     9   6     0.00   0.01  -0.03     0.17  -0.10   0.02    -0.05   0.01  -0.01
    10   6     0.02  -0.03  -0.00    -0.11  -0.12   0.10     0.05   0.09  -0.12
    11   1    -0.04  -0.01   0.02    -0.01   0.31   0.15    -0.12  -0.09   0.01
    12   1    -0.02   0.01   0.04    -0.13   0.14  -0.25    -0.23   0.07   0.30
    13   1    -0.36   0.46   0.78     0.04   0.14   0.16    -0.14   0.06  -0.09
    14   1     0.03  -0.02  -0.05     0.31  -0.17  -0.01    -0.24  -0.04  -0.11
    15   1    -0.03   0.05  -0.06     0.12   0.00  -0.07    -0.23  -0.01  -0.09
    16   1     0.01   0.00  -0.04     0.18  -0.07  -0.03     0.14  -0.27   0.05
    17   1     0.04  -0.02  -0.05    -0.23  -0.24   0.21     0.05   0.06  -0.20
    18   1     0.03  -0.04  -0.01    -0.14   0.00  -0.07     0.10   0.12  -0.31
    19   1     0.03  -0.08   0.03    -0.21  -0.11   0.06    -0.02  -0.10  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    579.6519               688.2170               751.1844
 Red. masses --      4.0426                 7.8432                 7.2719
 Frc consts  --      0.8003                 2.1887                 2.4177
 IR Inten    --      3.9117                 7.7938                 9.0921
 RamAct Fr= 1--      7.9466                 2.9203                 4.4724
  Dep-P Fr= 1--      0.0688                 0.7447                 0.0617
  Dep-U Fr= 1--      0.1287                 0.8537                 0.1163
 Alpha2 Fr= 1--      0.1501                 0.0003                 0.0859
 Beta2  Fr= 1--      0.1704                 0.4155                 0.0867
 AlphaG Fr= 1--     -0.0264                -0.0031                 0.0008
 Gamma2 Fr= 1--     -0.0834                 0.4784                 0.9924
 Delta2 Fr= 1--     -0.0792                 0.0699                 0.3283
 Raman1 Fr= 1--      31.786                 11.681                 17.890
 ROA1   Fr= 1--     -10.544                 48.165                105.774
 CID1   Fr= 1--      -0.332                  4.123                  5.913
 Raman2 Fr= 1--       2.045                  4.986                  1.040
 ROA2   Fr= 1--      -1.369                 10.923                 21.192
 CID2   Fr= 1--      -0.669                  2.191                 20.371
 Raman3 Fr= 1--       4.090                  9.972                  2.081
 ROA3   Fr= 1--     -10.544                 48.165                105.774
 CID3   Fr= 1--      -2.578                  4.830                 50.839
 RC180  Fr= 1--      -0.743                  0.707                 -0.767
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.11   0.07   0.04     0.28  -0.13  -0.15     0.00   0.08   0.20
     2   6    -0.14   0.01   0.10    -0.23  -0.18   0.05    -0.08   0.41  -0.37
     3   8    -0.10  -0.02  -0.09    -0.24  -0.06  -0.19    -0.19  -0.15  -0.02
     4   6    -0.02   0.04   0.11    -0.13   0.13   0.14     0.08  -0.06   0.00
     5   6     0.19   0.01  -0.05     0.03   0.15   0.14    -0.01   0.01   0.02
     6   6     0.00  -0.02  -0.04     0.34  -0.02   0.09     0.19  -0.00   0.05
     7   8    -0.03  -0.06  -0.00    -0.01   0.06  -0.04     0.04  -0.20   0.05
     8   1    -0.16   0.09   0.10     0.03   0.25   0.11     0.44  -0.30   0.05
     9   6     0.25  -0.16   0.08    -0.07   0.08   0.01    -0.05   0.04  -0.01
    10   6     0.04   0.13  -0.14    -0.00  -0.00   0.05    -0.00   0.01  -0.01
    11   1    -0.06  -0.15  -0.12     0.33   0.01   0.11     0.22  -0.04   0.01
    12   1    -0.07  -0.02   0.14     0.20   0.05   0.10     0.31  -0.05   0.02
    13   1    -0.06   0.02  -0.02    -0.02   0.05   0.04    -0.00  -0.13   0.05
    14   1     0.06  -0.12   0.07    -0.10   0.05  -0.03    -0.11   0.04  -0.03
    15   1     0.25  -0.26   0.14    -0.15   0.10  -0.04    -0.09   0.02  -0.02
    16   1     0.30  -0.28   0.15     0.00  -0.02   0.02    -0.01  -0.02   0.01
    17   1    -0.11   0.01   0.05    -0.01  -0.08  -0.09     0.04   0.05  -0.04
    18   1    -0.04   0.27  -0.22     0.04   0.06  -0.18     0.01  -0.02   0.02
    19   1    -0.03   0.26  -0.24    -0.06  -0.26   0.18     0.02  -0.01   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    823.7417               896.1400               921.0452
 Red. masses --      3.1326                 4.6541                 2.3121
 Frc consts  --      1.2524                 2.2021                 1.1556
 IR Inten    --      5.7539                11.0102                14.4445
 RamAct Fr= 1--     10.5004                 4.6429                 2.8504
  Dep-P Fr= 1--      0.0472                 0.1354                 0.5289
  Dep-U Fr= 1--      0.0902                 0.2385                 0.6919
 Alpha2 Fr= 1--      0.2088                 0.0745                 0.0122
 Beta2  Fr= 1--      0.1578                 0.1845                 0.3287
 AlphaG Fr= 1--      0.1338                 0.0360                -0.0095
 Gamma2 Fr= 1--     -0.0094                -0.9798                 0.0716
 Delta2 Fr= 1--     -0.0421                -0.4652                -0.4056
 Raman1 Fr= 1--      42.002                 18.572                 11.401
 ROA1   Fr= 1--      -2.247               -108.944                 -6.102
 CID1   Fr= 1--      -0.053                 -5.866                 -0.535
 Raman2 Fr= 1--       1.894                  2.214                  3.944
 ROA2   Fr= 1--       0.112                -19.793                  4.964
 CID2   Fr= 1--       0.059                 -8.938                  1.258
 Raman3 Fr= 1--       3.788                  4.429                  7.889
 ROA3   Fr= 1--      -2.247               -108.944                 -6.102
 CID3   Fr= 1--      -0.593                -24.598                 -0.773
 RC180  Fr= 1--      -0.820                 -0.523                  0.384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.07  -0.01  -0.02    -0.02   0.19   0.09     0.00  -0.04  -0.05
     2   6     0.04   0.01  -0.07    -0.12  -0.21   0.13     0.00   0.03  -0.03
     3   8     0.02  -0.03   0.00    -0.10   0.03  -0.07    -0.01   0.00   0.01
     4   6    -0.19  -0.05  -0.14     0.26  -0.14  -0.20     0.09   0.08   0.20
     5   6    -0.06  -0.04   0.02    -0.01  -0.07  -0.04    -0.07  -0.12   0.00
     6   6    -0.02   0.08   0.27     0.05   0.02   0.16    -0.02  -0.06   0.05
     7   8     0.01  -0.00   0.01    -0.02   0.06   0.01     0.02   0.02  -0.03
     8   1    -0.34  -0.09  -0.13     0.49  -0.24  -0.20     0.26   0.16   0.19
     9   6     0.07  -0.07   0.02    -0.05   0.00  -0.04    -0.05  -0.06  -0.02
    10   6     0.02   0.11  -0.11     0.00  -0.00  -0.03    -0.00   0.05  -0.13
    11   1    -0.06   0.32   0.43     0.06   0.19   0.26    -0.04   0.18   0.20
    12   1    -0.06   0.14   0.04     0.27  -0.03  -0.09    -0.02  -0.02  -0.22
    13   1     0.10  -0.28   0.20    -0.08   0.23  -0.11    -0.05   0.24  -0.16
    14   1     0.18  -0.05   0.09    -0.06   0.09   0.04     0.22  -0.00   0.12
    15   1     0.20  -0.07   0.08     0.11  -0.05   0.07     0.23   0.01   0.07
    16   1    -0.04   0.07   0.01    -0.17   0.13  -0.01    -0.33   0.32  -0.08
    17   1     0.08   0.14  -0.23     0.00   0.01   0.02     0.10   0.20  -0.11
    18   1     0.07   0.08  -0.16    -0.00  -0.03   0.04    -0.01  -0.08   0.18
    19   1     0.04   0.02  -0.06     0.04   0.08  -0.07     0.15   0.23  -0.18
                     19                     20                     21
                      A                      A                      A
 Frequencies --    946.4418               967.7559               993.1853
 Red. masses --      1.8478                 1.3905                 1.5088
 Frc consts  --      0.9752                 0.7673                 0.8769
 IR Inten    --      5.9654                 1.8178                 8.6242
 RamAct Fr= 1--      3.1295                 1.7531                 0.9896
  Dep-P Fr= 1--      0.7405                 0.7500                 0.4155
  Dep-U Fr= 1--      0.8509                 0.8571                 0.5871
 Alpha2 Fr= 1--      0.0005                 0.0000                 0.0069
 Beta2  Fr= 1--      0.4438                 0.2504                 0.0968
 AlphaG Fr= 1--      0.0038                 0.0000                -0.0057
 Gamma2 Fr= 1--      0.1411                 0.1092                -0.1369
 Delta2 Fr= 1--      0.7598                 0.0805                -0.0893
 Raman1 Fr= 1--      12.518                  7.012                  3.958
 ROA1   Fr= 1--      37.855                 13.054                -16.006
 CID1   Fr= 1--       3.024                  1.862                 -4.044
 Raman2 Fr= 1--       5.326                  3.005                  1.162
 ROA2   Fr= 1--      -2.693                  1.976                 -2.572
 CID2   Fr= 1--      -0.506                  0.658                 -2.214
 Raman3 Fr= 1--      10.652                  6.010                  2.324
 ROA3   Fr= 1--      37.855                 13.054                -16.006
 CID3   Fr= 1--       3.554                  2.172                 -6.887
 RC180  Fr= 1--       0.702                  0.714                  0.174
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.03  -0.02    -0.00  -0.00   0.00     0.04  -0.00   0.03
     2   6     0.01   0.00  -0.03    -0.00   0.01   0.00    -0.00  -0.04  -0.02
     3   8    -0.01   0.00   0.00    -0.00  -0.00  -0.00    -0.01  -0.00  -0.01
     4   6    -0.01   0.03   0.04    -0.01   0.01  -0.02    -0.01  -0.05   0.00
     5   6     0.07   0.00  -0.12     0.07  -0.05   0.02    -0.08   0.02   0.02
     6   6     0.02   0.12   0.10    -0.00   0.02   0.01     0.01   0.11  -0.03
     7   8     0.00  -0.01  -0.00    -0.00  -0.02   0.01     0.00   0.04  -0.02
     8   1    -0.07   0.02   0.04    -0.07   0.01  -0.02     0.15  -0.04  -0.00
     9   6    -0.00   0.01  -0.10    -0.11   0.01   0.02     0.02  -0.04   0.09
    10   6    -0.01  -0.12   0.04     0.12  -0.02  -0.02    -0.04  -0.03  -0.07
    11   1    -0.04  -0.14  -0.05    -0.03  -0.03  -0.01     0.01  -0.30  -0.28
    12   1    -0.18   0.16   0.45    -0.03   0.02   0.08     0.03   0.03   0.42
    13   1    -0.01   0.02  -0.03     0.00  -0.04   0.02     0.02  -0.03   0.04
    14   1    -0.30   0.24   0.04     0.26  -0.10   0.02     0.33  -0.23  -0.00
    15   1     0.33  -0.24   0.21    -0.13   0.25  -0.14    -0.17   0.18  -0.14
    16   1    -0.17   0.09   0.11    -0.16   0.20  -0.18     0.10  -0.03  -0.10
    17   1    -0.06  -0.09   0.25    -0.25  -0.33   0.40     0.09   0.18   0.02
    18   1    -0.11  -0.11   0.27    -0.10   0.34  -0.24    -0.08  -0.17   0.34
    19   1     0.06   0.19  -0.11    -0.13   0.25  -0.27     0.16   0.26  -0.16
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1033.8928              1038.1729              1087.4922
 Red. masses --      1.7100                 7.3739                 3.7495
 Frc consts  --      1.0770                 4.6826                 2.6126
 IR Inten    --     24.7673                91.4600                80.3640
 RamAct Fr= 1--      2.2408                 1.0978                 1.9818
  Dep-P Fr= 1--      0.6132                 0.7500                 0.3959
  Dep-U Fr= 1--      0.7602                 0.8571                 0.5673
 Alpha2 Fr= 1--      0.0056                 0.0000                 0.0149
 Beta2  Fr= 1--      0.2839                 0.1568                 0.1874
 AlphaG Fr= 1--     -0.0070                 0.0000                 0.0267
 Gamma2 Fr= 1--     -0.9450                 0.2296                 0.4341
 Delta2 Fr= 1--     -0.2517                -0.1863                 0.6588
 Raman1 Fr= 1--       8.963                  4.391                  7.927
 ROA1   Fr= 1--     -98.771                 16.076                 62.755
 CID1   Fr= 1--     -11.020                  3.661                  7.916
 Raman2 Fr= 1--       3.407                  1.882                  2.248
 ROA2   Fr= 1--     -20.666                  7.000                  5.148
 CID2   Fr= 1--      -6.066                  3.720                  2.289
 Raman3 Fr= 1--       6.814                  3.764                  4.497
 ROA3   Fr= 1--     -98.771                 16.076                 62.755
 CID3   Fr= 1--     -14.496                  4.271                 13.955
 RC180  Fr= 1--       0.520                  0.714                  0.135
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.07  -0.00   0.01     0.41  -0.00   0.13    -0.07  -0.03  -0.08
     2   6    -0.02   0.04   0.01    -0.10   0.05   0.07    -0.00   0.01   0.07
     3   8    -0.02  -0.02  -0.01    -0.07  -0.05  -0.08     0.02   0.01   0.00
     4   6    -0.00  -0.07   0.05     0.11   0.16  -0.10     0.04   0.29  -0.20
     5   6     0.05  -0.04  -0.00    -0.03   0.03  -0.05    -0.01   0.01  -0.01
     6   6    -0.09  -0.05   0.04    -0.42   0.07  -0.11     0.08  -0.05   0.06
     7   8     0.00   0.05  -0.04     0.00  -0.13   0.09     0.00  -0.18   0.14
     8   1    -0.11  -0.03   0.04     0.04   0.09  -0.07    -0.09   0.30  -0.18
     9   6     0.02   0.12   0.01     0.02  -0.09  -0.03     0.02   0.03   0.07
    10   6     0.01  -0.06  -0.06    -0.01  -0.00   0.06    -0.06  -0.08  -0.07
    11   1    -0.03   0.20   0.20    -0.15  -0.01  -0.15     0.05   0.10   0.15
    12   1    -0.08  -0.01  -0.22    -0.36   0.04   0.00    -0.01   0.02  -0.15
    13   1     0.03  -0.02   0.03    -0.10   0.18  -0.14    -0.07   0.05  -0.08
    14   1    -0.34   0.03  -0.18     0.14   0.01   0.10     0.04  -0.13  -0.08
    15   1    -0.34  -0.00  -0.08     0.28  -0.08   0.08    -0.27   0.13  -0.12
    16   1     0.34  -0.34   0.10    -0.18   0.17  -0.03     0.20  -0.12  -0.05
    17   1    -0.01   0.03   0.18    -0.02  -0.06  -0.05     0.07   0.16   0.07
    18   1    -0.09  -0.07   0.23     0.02   0.03  -0.11    -0.11  -0.25   0.40
    19   1     0.11   0.31  -0.24    -0.09  -0.16   0.12     0.17   0.24  -0.16
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1165.1679              1193.1153              1211.5288
 Red. masses --      1.8237                 2.0792                 1.4269
 Frc consts  --      1.4587                 1.7438                 1.2340
 IR Inten    --     79.2410                65.0355                 5.0833
 RamAct Fr= 1--      3.5174                 3.0761                 2.1983
  Dep-P Fr= 1--      0.6526                 0.7395                 0.6452
  Dep-U Fr= 1--      0.7898                 0.8503                 0.7844
 Alpha2 Fr= 1--      0.0061                 0.0005                 0.0041
 Beta2  Fr= 1--      0.4630                 0.4359                 0.2874
 AlphaG Fr= 1--     -0.0102                -0.0081                -0.0058
 Gamma2 Fr= 1--     -0.4679                -1.1273                 1.3014
 Delta2 Fr= 1--      0.2519                -1.1268                 1.0804
 Raman1 Fr= 1--      14.070                 12.304                  8.793
 ROA1   Fr= 1--     -36.856               -144.279                159.504
 CID1   Fr= 1--      -2.620                -11.726                 18.139
 Raman2 Fr= 1--       5.556                  5.231                  3.449
 ROA2   Fr= 1--     -13.245                -18.041                 22.590
 CID2   Fr= 1--      -2.384                 -3.449                  6.550
 Raman3 Fr= 1--      11.112                 10.462                  6.897
 ROA3   Fr= 1--     -36.856               -144.279                159.504
 CID3   Fr= 1--      -3.317                -13.791                 23.125
 RC180  Fr= 1--       0.580                  0.701                  0.569
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.05   0.06    -0.00  -0.05  -0.04    -0.00   0.05  -0.02
     2   6     0.02  -0.13  -0.09    -0.04   0.14   0.16    -0.00   0.02   0.01
     3   8     0.02   0.01   0.02     0.02  -0.02  -0.02     0.02  -0.00   0.00
     4   6    -0.08   0.09   0.00    -0.01  -0.04  -0.07    -0.03  -0.03   0.00
     5   6    -0.02   0.03   0.11     0.05  -0.10   0.10    -0.00   0.12  -0.03
     6   6    -0.04  -0.02  -0.04     0.04   0.01  -0.06    -0.01  -0.10   0.03
     7   8    -0.02  -0.02   0.00    -0.02   0.01  -0.01    -0.01   0.01  -0.02
     8   1     0.46   0.26  -0.03     0.58   0.07  -0.09     0.24  -0.10   0.01
     9   6     0.03   0.00  -0.07    -0.02   0.02  -0.04    -0.00  -0.05   0.01
    10   6     0.03  -0.03  -0.04    -0.02   0.04  -0.03    -0.00  -0.04   0.00
    11   1     0.02  -0.02  -0.05    -0.26   0.00  -0.05     0.61  -0.02   0.04
    12   1     0.29  -0.15  -0.14    -0.35   0.14   0.23    -0.60   0.19  -0.17
    13   1     0.10  -0.40   0.31     0.10  -0.36   0.28     0.03  -0.11   0.08
    14   1    -0.18   0.16   0.02    -0.13   0.10  -0.00     0.15  -0.04   0.07
    15   1     0.17  -0.17   0.11     0.03  -0.06   0.04     0.10   0.04   0.01
    16   1    -0.05  -0.01   0.13    -0.09   0.05   0.05    -0.06   0.07  -0.05
    17   1    -0.03  -0.02   0.15     0.05   0.09  -0.11    -0.01  -0.01   0.10
    18   1    -0.08   0.07   0.04     0.04  -0.04  -0.02    -0.05  -0.02   0.09
    19   1     0.03   0.18  -0.16     0.05   0.00   0.01     0.01   0.05  -0.04
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1245.9290              1283.4839              1294.1981
 Red. masses --      2.1819                 2.1176                 1.6661
 Frc consts  --      1.9956                 2.0553                 1.6442
 IR Inten    --     32.7523                15.6401                 4.9932
 RamAct Fr= 1--      1.9055                 2.5277                 3.5384
  Dep-P Fr= 1--      0.5530                 0.6262                 0.7473
  Dep-U Fr= 1--      0.7122                 0.7702                 0.8554
 Alpha2 Fr= 1--      0.0072                 0.0057                 0.0002
 Beta2  Fr= 1--      0.2262                 0.3244                 0.5045
 AlphaG Fr= 1--     -0.0009                 0.0251                 0.0019
 Gamma2 Fr= 1--      0.3369                -0.3616                -0.8221
 Delta2 Fr= 1--      0.1462                -0.1881                -0.1444
 Raman1 Fr= 1--       7.622                 10.111                 14.154
 ROA1   Fr= 1--      37.020                -40.729                -83.541
 CID1   Fr= 1--       4.857                 -4.028                 -5.902
 Raman2 Fr= 1--       2.714                  3.893                  6.053
 ROA2   Fr= 1--       6.917                 -7.173                -18.575
 CID2   Fr= 1--       2.548                 -1.842                 -3.068
 Raman3 Fr= 1--       5.428                  7.787                 12.107
 ROA3   Fr= 1--      37.020                -40.729                -83.541
 CID3   Fr= 1--       6.820                 -5.231                 -6.900
 RC180  Fr= 1--       0.424                  0.540                  0.711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.04   0.04    -0.00  -0.03  -0.01    -0.00   0.03  -0.00
     2   6     0.02  -0.06  -0.07    -0.01   0.06   0.05     0.01  -0.02  -0.03
     3   8    -0.03   0.01   0.00     0.00  -0.01  -0.01    -0.01   0.00   0.00
     4   6     0.04   0.00   0.00    -0.01  -0.07  -0.05     0.03  -0.02  -0.03
     5   6     0.25  -0.03   0.04     0.03   0.19   0.17    -0.06  -0.11   0.17
     6   6    -0.02  -0.02  -0.02     0.01  -0.04  -0.05     0.01   0.01  -0.03
     7   8    -0.03   0.01  -0.01     0.02   0.00  -0.00     0.02  -0.00   0.03
     8   1    -0.45   0.23  -0.04    -0.35  -0.32  -0.01    -0.41   0.18  -0.07
     9   6    -0.09  -0.01   0.00    -0.01  -0.06  -0.06     0.02   0.03  -0.06
    10   6    -0.10   0.02  -0.02    -0.01  -0.06  -0.06     0.02   0.03  -0.03
    11   1     0.06   0.02   0.00    -0.33   0.13   0.07     0.49  -0.24  -0.21
    12   1    -0.12   0.03   0.01     0.23  -0.12  -0.12    -0.32   0.13   0.13
    13   1     0.08  -0.33   0.25    -0.06   0.23  -0.18    -0.07   0.27  -0.20
    14   1     0.08   0.01   0.06     0.07   0.16   0.18    -0.16   0.12  -0.02
    15   1    -0.03   0.19  -0.09     0.26  -0.03   0.06    -0.01  -0.17   0.06
    16   1    -0.19   0.20  -0.14    -0.20   0.11   0.06    -0.04  -0.04   0.18
    17   1     0.12   0.24  -0.19     0.05   0.13   0.18     0.02   0.04  -0.03
    18   1     0.08  -0.27   0.15    -0.13  -0.04   0.21    -0.01   0.08  -0.07
    19   1     0.20  -0.10   0.17     0.13   0.17  -0.13    -0.00   0.06  -0.06
                     31                     32                     33
                      A                      A                      A
 Frequencies --   1332.5114              1384.7115              1406.6120
 Red. masses --      1.6185                 1.3790                 1.3765
 Frc consts  --      1.6932                 1.5579                 1.6046
 IR Inten    --     22.0033                10.5004                11.7436
 RamAct Fr= 1--      2.2216                 0.6656                 1.4031
  Dep-P Fr= 1--      0.7081                 0.7459                 0.7499
  Dep-U Fr= 1--      0.8291                 0.8545                 0.8571
 Alpha2 Fr= 1--      0.0016                 0.0000                 0.0000
 Beta2  Fr= 1--      0.3070                 0.0948                 0.2004
 AlphaG Fr= 1--      0.0007                 0.0015                -0.0001
 Gamma2 Fr= 1--     -1.7751                -0.2898                 0.8405
 Delta2 Fr= 1--     -0.4449                -0.5985                 0.4907
 Raman1 Fr= 1--       8.886                  2.662                  5.613
 ROA1   Fr= 1--    -184.649                -46.976                 96.385
 CID1   Fr= 1--     -20.779                -17.645                 17.173
 Raman2 Fr= 1--       3.684                  1.137                  2.405
 ROA2   Fr= 1--     -39.043                 -2.168                 16.245
 CID2   Fr= 1--     -10.598                 -1.906                  6.754
 Raman3 Fr= 1--       7.368                  2.275                  4.810
 ROA3   Fr= 1--    -184.649                -46.976                 96.385
 CID3   Fr= 1--     -25.061                -20.651                 20.037
 RC180  Fr= 1--       0.658                  0.709                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.03  -0.03     0.02   0.04   0.05     0.01   0.01   0.02
     2   6    -0.01   0.06   0.03     0.02  -0.05  -0.06     0.00  -0.03  -0.01
     3   8    -0.02  -0.01  -0.01    -0.01   0.00   0.00    -0.01   0.00   0.00
     4   6     0.14  -0.09   0.01    -0.06  -0.06  -0.00     0.08   0.07   0.01
     5   6    -0.09   0.07  -0.03    -0.01   0.02  -0.03    -0.07  -0.01   0.01
     6   6     0.00   0.01   0.02     0.07  -0.06  -0.06     0.04  -0.02  -0.03
     7   8    -0.04   0.01   0.01     0.02  -0.00   0.03    -0.02   0.00  -0.03
     8   1    -0.31   0.75  -0.15     0.11   0.51  -0.12    -0.24  -0.37   0.10
     9   6     0.01  -0.02  -0.00     0.00  -0.00   0.01     0.01   0.01  -0.01
    10   6     0.03  -0.02   0.01     0.01   0.00  -0.01     0.05   0.06  -0.07
    11   1     0.04  -0.04  -0.01    -0.46   0.29   0.20    -0.18   0.10   0.06
    12   1     0.16  -0.05  -0.08    -0.41   0.13   0.20    -0.22   0.08   0.12
    13   1     0.08  -0.34   0.26    -0.06   0.26  -0.19     0.06  -0.26   0.19
    14   1     0.07  -0.02   0.02     0.02  -0.00   0.01     0.04  -0.03  -0.03
    15   1     0.08  -0.04   0.04    -0.01   0.03  -0.01    -0.01  -0.09   0.05
    16   1     0.01  -0.03   0.01     0.02  -0.02   0.00     0.02  -0.05   0.07
    17   1    -0.03  -0.06   0.08    -0.03  -0.02   0.07    -0.24  -0.20   0.27
    18   1    -0.05   0.07   0.01    -0.02  -0.00   0.06    -0.04  -0.09   0.40
    19   1    -0.07   0.00  -0.04    -0.01  -0.06   0.02    -0.16  -0.37   0.13
                     34                     35                     36
                      A                      A                      A
 Frequencies --   1409.7829              1438.3100              1488.4390
 Red. masses --      1.3100                 1.2851                 1.0477
 Frc consts  --      1.5340                 1.5664                 1.3676
 IR Inten    --      2.9727                 6.2536                 1.8055
 RamAct Fr= 1--      0.4067                 0.7242                 3.5825
  Dep-P Fr= 1--      0.5477                 0.6286                 0.7354
  Dep-U Fr= 1--      0.7077                 0.7720                 0.8475
 Alpha2 Fr= 1--      0.0016                 0.0016                 0.0009
 Beta2  Fr= 1--      0.0480                 0.0932                 0.5060
 AlphaG Fr= 1--      0.0016                -0.0023                -0.0052
 Gamma2 Fr= 1--      0.3665                 0.2616                 0.5722
 Delta2 Fr= 1--      0.2139                 0.2116                 0.2471
 Raman1 Fr= 1--       1.627                  2.897                 14.330
 ROA1   Fr= 1--      42.026                 31.888                 62.834
 CID1   Fr= 1--      25.836                 11.008                  4.385
 Raman2 Fr= 1--       0.576                  1.118                  6.072
 ROA2   Fr= 1--       7.083                  4.586                 11.756
 CID2   Fr= 1--      12.306                  4.102                  1.936
 Raman3 Fr= 1--       1.151                  2.236                 12.145
 ROA3   Fr= 1--      42.026                 31.888                 62.834
 CID3   Fr= 1--      36.505                 14.260                  5.174
 RC180  Fr= 1--       0.415                  0.544                  0.695
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.01  -0.01     0.01   0.01   0.02     0.00   0.00   0.00
     2   6    -0.00   0.02   0.01     0.00  -0.03  -0.02     0.00  -0.00  -0.00
     3   8     0.00  -0.00  -0.00    -0.01   0.00   0.00    -0.00   0.00  -0.00
     4   6    -0.05  -0.03  -0.01     0.05   0.05   0.01    -0.00   0.00   0.00
     5   6     0.05  -0.01   0.00    -0.04  -0.00   0.00     0.00   0.01  -0.01
     6   6    -0.03   0.02   0.02     0.04  -0.02  -0.02     0.01   0.00   0.01
     7   8     0.01  -0.00   0.01    -0.02   0.00  -0.02    -0.00  -0.00  -0.00
     8   1     0.13   0.15  -0.05    -0.17  -0.21   0.07     0.01   0.00  -0.00
     9   6    -0.11   0.06  -0.03    -0.06   0.04  -0.02     0.01  -0.01  -0.04
    10   6    -0.00   0.04  -0.04    -0.01  -0.06   0.07    -0.01   0.03   0.02
    11   1     0.13  -0.08  -0.06    -0.22   0.07   0.05    -0.06  -0.05  -0.02
    12   1     0.14  -0.05  -0.07    -0.22   0.08   0.04    -0.02   0.02  -0.09
    13   1    -0.03   0.14  -0.10     0.04  -0.17   0.12     0.00  -0.01   0.01
    14   1     0.47  -0.11   0.01     0.32  -0.09  -0.02     0.27   0.22   0.28
    15   1     0.34  -0.13   0.28     0.21  -0.13   0.20    -0.29   0.02  -0.17
    16   1     0.26  -0.41   0.05     0.18  -0.28   0.06    -0.16  -0.11   0.49
    17   1    -0.14  -0.09   0.15     0.22   0.15  -0.27    -0.18  -0.32  -0.19
    18   1     0.05  -0.14   0.17    -0.03   0.16  -0.32     0.27  -0.30  -0.01
    19   1     0.04  -0.19   0.12     0.01   0.34  -0.17     0.02   0.21  -0.09
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1491.3312              1507.8031              1513.7035
 Red. masses --      1.0472                 1.0626                 1.0637
 Frc consts  --      1.3722                 1.4233                 1.4359
 IR Inten    --      2.8447                 7.5161                14.2884
 RamAct Fr= 1--      3.1927                 7.0617                 0.5761
  Dep-P Fr= 1--      0.7050                 0.7492                 0.7285
  Dep-U Fr= 1--      0.8270                 0.8566                 0.8429
 Alpha2 Fr= 1--      0.0025                 0.0001                 0.0002
 Beta2  Fr= 1--      0.4400                 1.0082                 0.0809
 AlphaG Fr= 1--      0.0051                -0.0004                 0.0012
 Gamma2 Fr= 1--      0.2154                -0.9451                 0.1187
 Delta2 Fr= 1--      0.0640                -0.7556                 0.1831
 Raman1 Fr= 1--      12.771                 28.247                  2.304
 ROA1   Fr= 1--      22.728               -114.913                 17.256
 CID1   Fr= 1--       1.780                 -4.068                  7.488
 Raman2 Fr= 1--       5.280                 12.098                  0.971
 ROA2   Fr= 1--       4.658                -16.639                  1.384
 CID2   Fr= 1--       0.882                 -1.375                  1.425
 Raman3 Fr= 1--      10.561                 24.197                  1.943
 ROA3   Fr= 1--      22.728               -114.913                 17.256
 CID3   Fr= 1--       2.152                 -4.749                  8.883
 RC180  Fr= 1--       0.654                  0.713                  0.686
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     2   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     3   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00  -0.00   0.00     0.01   0.00  -0.00     0.01   0.02   0.01
     5   6    -0.01   0.01  -0.01    -0.04   0.01   0.03    -0.03  -0.03  -0.03
     6   6     0.01   0.00   0.01     0.01  -0.00   0.00    -0.00   0.00  -0.01
     7   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.06  -0.02   0.01    -0.00  -0.03   0.02
     9   6     0.02   0.03  -0.00    -0.00  -0.01   0.02    -0.01  -0.03  -0.02
    10   6    -0.03  -0.01  -0.02    -0.02   0.03   0.00    -0.02  -0.01  -0.02
    11   1    -0.07  -0.04  -0.02    -0.09  -0.07  -0.04     0.07   0.07   0.04
    12   1    -0.02   0.02  -0.07    -0.07   0.04  -0.08     0.00  -0.02   0.12
    13   1     0.00  -0.01   0.01     0.00  -0.01   0.01     0.01  -0.03   0.03
    14   1     0.17  -0.25  -0.21    -0.27  -0.02  -0.08    -0.00   0.36   0.35
    15   1    -0.28  -0.39   0.11     0.28   0.14   0.05     0.07   0.37  -0.21
    16   1    -0.21   0.18   0.19     0.17   0.01  -0.36     0.13  -0.26   0.13
    17   1    -0.03   0.15   0.37    -0.26  -0.29   0.08     0.05   0.24   0.36
    18   1     0.07   0.02  -0.28     0.37  -0.33  -0.22    -0.06   0.16  -0.23
    19   1     0.45  -0.04   0.19     0.35   0.22   0.02     0.32  -0.14   0.19
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1520.9857              1844.7831              3032.7339
 Red. masses --      1.0873                12.5553                 1.0354
 Frc consts  --      1.4820                25.1749                 5.6107
 IR Inten    --      2.6033               401.2521                12.8896
 RamAct Fr= 1--      4.1476                23.6958                40.7907
  Dep-P Fr= 1--      0.6975                 0.2607                 0.0203
  Dep-U Fr= 1--      0.8218                 0.4135                 0.0398
 Alpha2 Fr= 1--      0.0038                 0.2725                 0.8644
 Beta2  Fr= 1--      0.5681                 1.6332                 0.2703
 AlphaG Fr= 1--     -0.0149                 0.1696                 0.0427
 Gamma2 Fr= 1--     -0.4355                 0.9076                 1.4004
 Delta2 Fr= 1--      0.0208                 0.8581                 1.0924
 Raman1 Fr= 1--      16.590                 94.783                163.163
 ROA1   Fr= 1--     -41.142                114.591                169.392
 CID1   Fr= 1--      -2.480                  1.209                  1.038
 Raman2 Fr= 1--       6.817                 19.598                  3.244
 ROA2   Fr= 1--     -10.619                 14.918                 24.870
 CID2   Fr= 1--      -1.558                  0.761                  7.667
 Raman3 Fr= 1--      13.634                 39.196                  6.488
 ROA3   Fr= 1--     -41.142                114.591                169.392
 CID3   Fr= 1--      -3.018                  2.924                 26.110
 RC180  Fr= 1--       0.644                 -0.173                 -0.920
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.01  -0.01    -0.03   0.02   0.01    -0.00  -0.00   0.00
     2   6    -0.01   0.01   0.01     0.79   0.02   0.23     0.00   0.00   0.00
     3   8     0.01  -0.00   0.00    -0.50  -0.03  -0.15    -0.00  -0.00  -0.00
     4   6     0.01   0.00  -0.00    -0.06   0.02  -0.01    -0.00   0.00   0.01
     5   6    -0.01   0.01   0.00    -0.02  -0.00  -0.00    -0.00  -0.00   0.00
     6   6    -0.04  -0.03  -0.06    -0.04  -0.01  -0.02    -0.00  -0.00  -0.00
     7   8    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     8   1    -0.01  -0.02   0.00     0.15  -0.09   0.04    -0.00  -0.02  -0.09
     9   6     0.00   0.01  -0.00     0.00  -0.00  -0.00    -0.02   0.00  -0.00
    10   6    -0.01   0.00   0.01     0.00  -0.00  -0.00     0.01   0.03  -0.03
    11   1     0.38   0.50   0.26     0.09   0.03  -0.02     0.00  -0.01   0.01
    12   1     0.19  -0.21   0.60    -0.00  -0.06  -0.00     0.01   0.01   0.00
    13   1     0.00  -0.01   0.01     0.01  -0.06   0.01     0.00  -0.00  -0.00
    14   1     0.04  -0.07  -0.06    -0.00   0.01   0.00    -0.04  -0.09   0.09
    15   1    -0.02  -0.09   0.05     0.01  -0.00   0.01     0.07  -0.10  -0.16
    16   1    -0.02   0.03   0.01    -0.00  -0.00   0.01     0.18   0.15   0.09
    17   1    -0.06  -0.11  -0.04    -0.01   0.00   0.03     0.46  -0.32   0.14
    18   1     0.11  -0.11  -0.06    -0.00   0.01  -0.01    -0.38  -0.31  -0.17
    19   1     0.06   0.11  -0.03     0.02   0.01   0.00    -0.16   0.26   0.42
                     43                     44                     45
                      A                      A                      A
 Frequencies --   3037.9689              3048.9822              3061.5810
 Red. masses --      1.0393                 1.0840                 1.0601
 Frc consts  --      5.6513                 5.9372                 5.8545
 IR Inten    --     21.1158                33.0752                27.6090
 RamAct Fr= 1--    197.0670                96.5628               173.5448
  Dep-P Fr= 1--      0.0211                 0.1079                 0.0487
  Dep-U Fr= 1--      0.0414                 0.1949                 0.0928
 Alpha2 Fr= 1--      4.1677                 1.6580                 3.4388
 Beta2  Fr= 1--      1.3600                 3.1359                 2.6853
 AlphaG Fr= 1--      0.4107                 0.0355                -0.6373
 Gamma2 Fr= 1--     -3.9596                 1.2022                -3.8530
 Delta2 Fr= 1--     -2.5299                 0.5074                 3.5697
 Raman1 Fr= 1--     788.268                386.251                694.179
 ROA1   Fr= 1--    -461.082                131.653               -255.652
 CID1   Fr= 1--      -0.585                  0.341                 -0.368
 Raman2 Fr= 1--      16.320                 37.631                 32.224
 ROA2   Fr= 1--     -74.792                 24.794               -121.029
 CID2   Fr= 1--      -4.583                  0.659                 -3.756
 Raman3 Fr= 1--      32.640                 75.262                 64.448
 ROA3   Fr= 1--    -461.082                131.653               -255.652
 CID3   Fr= 1--     -14.126                  1.749                 -3.967
 RC180  Fr= 1--      -0.917                 -0.610                 -0.814
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     2   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     3   8    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     4   6     0.00  -0.00  -0.01    -0.00  -0.02  -0.08     0.00   0.00   0.01
     5   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     6   6     0.00   0.00   0.01    -0.00  -0.00  -0.01    -0.02   0.00  -0.07
     7   8     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     8   1    -0.00   0.03   0.14     0.01   0.19   0.96    -0.00  -0.02  -0.08
     9   6    -0.05   0.01  -0.01     0.00  -0.00   0.00    -0.01   0.00   0.00
    10   6    -0.00  -0.01   0.01     0.00   0.01  -0.00     0.00  -0.00   0.00
    11   1    -0.00   0.04  -0.06     0.00  -0.04   0.06     0.04  -0.47   0.72
    12   1    -0.02  -0.04  -0.00     0.03   0.06   0.01     0.20   0.45   0.05
    13   1    -0.00   0.00   0.00    -0.00   0.01  -0.00    -0.00  -0.00   0.00
    14   1    -0.09  -0.24   0.25     0.01   0.03  -0.03    -0.00  -0.01   0.01
    15   1     0.18  -0.25  -0.42    -0.02   0.02   0.04     0.03  -0.03  -0.05
    16   1     0.48   0.41   0.24    -0.05  -0.04  -0.02     0.04   0.03   0.02
    17   1    -0.17   0.12  -0.05     0.07  -0.05   0.02    -0.04   0.03  -0.01
    18   1     0.12   0.10   0.05    -0.08  -0.07  -0.03     0.01   0.01   0.00
    19   1     0.06  -0.09  -0.14    -0.01   0.02   0.03     0.01  -0.01  -0.02
                     46                     47                     48
                      A                      A                      A
 Frequencies --   3092.8927              3096.7778              3102.7623
 Red. masses --      1.1008                 1.1017                 1.1023
 Frc consts  --      6.2040                 6.2251                 6.2523
 IR Inten    --     11.0639                22.5410                28.9349
 RamAct Fr= 1--     36.7252                48.0869                72.4738
  Dep-P Fr= 1--      0.7152                 0.6774                 0.7390
  Dep-U Fr= 1--      0.8339                 0.8077                 0.8499
 Alpha2 Fr= 1--      0.0221                 0.0616                 0.0136
 Beta2  Fr= 1--      5.1044                 6.4733                10.2657
 AlphaG Fr= 1--      0.0183                -0.0198                -0.0102
 Gamma2 Fr= 1--      6.3066                -0.3184                 2.0809
 Delta2 Fr= 1--      4.9157                -2.5575                 1.2993
 Raman1 Fr= 1--     146.901                192.347                289.895
 ROA1   Fr= 1--     762.734               -112.402                241.349
 CID1   Fr= 1--       5.192                 -0.584                  0.833
 Raman2 Fr= 1--      61.253                 77.680                123.189
 ROA2   Fr= 1--     112.033                 12.819                 39.548
 CID2   Fr= 1--       1.829                  0.165                  0.321
 Raman3 Fr= 1--     122.506                155.360                246.378
 ROA3   Fr= 1--     762.734               -112.402                241.349
 CID3   Fr= 1--       6.226                 -0.723                  0.980
 RC180  Fr= 1--       0.668                  0.615                  0.700
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     3   8    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     5   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.01  -0.00
     7   8    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.00  -0.02    -0.00   0.00   0.00     0.00   0.01   0.05
     9   6    -0.02  -0.06  -0.06     0.00   0.00   0.00    -0.00  -0.02  -0.01
    10   6    -0.00   0.02   0.02    -0.09   0.03  -0.00    -0.02  -0.06  -0.06
    11   1    -0.00  -0.00   0.00     0.00  -0.01   0.02     0.00  -0.04   0.07
    12   1     0.01   0.03   0.00     0.00   0.00   0.00    -0.04  -0.10  -0.01
    13   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    14   1     0.02   0.06  -0.09    -0.00  -0.01   0.01     0.01   0.02  -0.03
    15   1    -0.27   0.34   0.58     0.02  -0.03  -0.05    -0.07   0.09   0.15
    16   1     0.45   0.37   0.21    -0.02  -0.02  -0.01     0.12   0.10   0.06
    17   1     0.05  -0.03   0.02     0.61  -0.44   0.20    -0.02   0.00  -0.02
    18   1    -0.11  -0.09  -0.04     0.34   0.30   0.15     0.49   0.39   0.19
    19   1     0.07  -0.10  -0.17     0.11  -0.20  -0.33    -0.22   0.34   0.56
                     49                     50                     51
                      A                      A                      A
 Frequencies --   3117.7164              3129.9267              3780.5682
 Red. masses --      1.1076                 1.0995                 1.0663
 Frc consts  --      6.3432                 6.3464                 8.9794
 IR Inten    --     18.3509                15.3012                47.1106
 RamAct Fr= 1--     71.0545                55.2797                88.3803
  Dep-P Fr= 1--      0.5634                 0.6688                 0.2025
  Dep-U Fr= 1--      0.7207                 0.8015                 0.3369
 Alpha2 Fr= 1--      0.2513                 0.0797                 1.1921
 Beta2  Fr= 1--      8.5350                 7.3845                 4.9620
 AlphaG Fr= 1--      0.0897                -0.0864                 0.3285
 Gamma2 Fr= 1--      3.8340               -10.7608                 3.2187
 Delta2 Fr= 1--      2.9848                -6.4312                -0.4908
 Raman1 Fr= 1--     284.218                221.119                353.521
 ROA1   Fr= 1--     463.576              -1238.838                293.292
 CID1   Fr= 1--       1.631                 -5.603                  0.830
 Raman2 Fr= 1--     102.420                 88.614                 59.544
 ROA2   Fr= 1--      68.138               -206.810                 81.176
 CID2   Fr= 1--       0.665                 -2.334                  1.363
 Raman3 Fr= 1--     204.840                177.227                119.088
 ROA3   Fr= 1--     463.576              -1238.838                293.292
 CID3   Fr= 1--       2.263                 -6.990                  2.463
 RC180  Fr= 1--       0.441                  0.603                 -0.326
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     2   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     3   8    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     4   6     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     5   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     6   6    -0.03  -0.09   0.02     0.00   0.01  -0.00    -0.00  -0.00  -0.00
     7   8     0.00   0.00  -0.00     0.00   0.00   0.00    -0.06  -0.03  -0.01
     8   1     0.00  -0.00  -0.01     0.00   0.00   0.01     0.00   0.00  -0.00
     9   6     0.00   0.01  -0.01     0.04   0.05  -0.07     0.00   0.00  -0.00
    10   6    -0.00  -0.01  -0.01     0.00   0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.02   0.24  -0.40     0.00  -0.04   0.07    -0.00   0.00  -0.00
    12   1     0.34   0.78   0.12    -0.04  -0.09  -0.01     0.00   0.00  -0.00
    13   1    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.89   0.43   0.17
    14   1    -0.03  -0.08   0.08    -0.21  -0.62   0.64     0.00  -0.00   0.00
    15   1    -0.02   0.02   0.03    -0.11   0.17   0.25    -0.00   0.00   0.00
    16   1    -0.01  -0.01  -0.01    -0.15  -0.12  -0.09     0.00   0.00   0.00
    17   1    -0.01   0.00  -0.01     0.00  -0.00   0.00     0.00  -0.00   0.00
    18   1     0.08   0.06   0.03    -0.01  -0.01  -0.00     0.00   0.00   0.00
    19   1    -0.03   0.04   0.07    -0.00  -0.00   0.00    -0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  8 and mass  15.99491
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  8 and mass  15.99491
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  6 and mass  12.00000
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Molecular mass:   130.06299 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   727.011211206.344911436.23905
           X            0.99953   0.02996  -0.00641
           Y           -0.03014   0.99909  -0.03012
           Z            0.00550   0.03030   0.99953
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.11914     0.07180     0.06031
 Rotational constants (GHZ):           2.48241     1.49604     1.25657
 Zero-point vibrational energy     416296.8 (Joules/Mol)
                                   99.49733 (Kcal/Mol)
 Warning -- explicit consideration of  13 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    114.85   264.02   301.63   314.28   360.06
          (Kelvin)            400.90   446.07   503.52   528.44   542.57
                              675.93   782.25   833.99   990.19  1080.79
                             1185.18  1289.35  1325.18  1361.72  1392.38
                             1428.97  1487.54  1493.70  1564.66  1676.42
                             1716.63  1743.12  1792.61  1846.65  1862.06
                             1917.19  1992.29  2023.80  2028.36  2069.41
                             2141.53  2145.69  2169.39  2177.88  2188.36
                             2654.23  4363.43  4370.96  4386.81  4404.93
                             4449.98  4455.57  4464.18  4485.70  4503.27
                             5439.39
 
 Zero-point correction=                           0.158559 (Hartree/Particle)
 Thermal correction to Energy=                    0.167578
 Thermal correction to Enthalpy=                  0.168522
 Thermal correction to Gibbs Free Energy=         0.125282
 Sum of electronic and zero-point Energies=           -460.395085
 Sum of electronic and thermal Energies=              -460.386067
 Sum of electronic and thermal Enthalpies=            -460.385123
 Sum of electronic and thermal Free Energies=         -460.428362
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  105.156             34.174             91.005
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.502
 Rotational               0.889              2.981             28.623
 Vibrational            103.379             28.212             21.880
 Vibration     1          0.600              1.963              3.895
 Vibration     2          0.631              1.862              2.292
 Vibration     3          0.642              1.826              2.047
 Vibration     4          0.646              1.813              1.972
 Vibration     5          0.663              1.762              1.729
 Vibration     6          0.679              1.713              1.542
 Vibration     7          0.699              1.655              1.362
 Vibration     8          0.727              1.575              1.166
 Vibration     9          0.740              1.540              1.091
 Vibration    10          0.748              1.519              1.051
 Vibration    11          0.827              1.317              0.738
 Vibration    12          0.899              1.154              0.557
 Vibration    13          0.936              1.075              0.486
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.236654D-57        -57.625885       -132.688505
 Total V=0       0.202381D+16         15.306170         35.243758
 Vib (Bot)       0.101033D-70        -70.995535       -163.473261
 Vib (Bot)    1  0.258005D+01          0.411627          0.947807
 Vib (Bot)    2  0.109320D+01          0.038701          0.089113
 Vib (Bot)    3  0.947532D+00         -0.023406         -0.053895
 Vib (Bot)    4  0.906135D+00         -0.042807         -0.098567
 Vib (Bot)    5  0.779809D+00         -0.108012         -0.248706
 Vib (Bot)    6  0.690488D+00         -0.160844         -0.370357
 Vib (Bot)    7  0.609891D+00         -0.214747         -0.494474
 Vib (Bot)    8  0.527213D+00         -0.278014         -0.640150
 Vib (Bot)    9  0.496605D+00         -0.303989         -0.699960
 Vib (Bot)   10  0.480422D+00         -0.318377         -0.733090
 Vib (Bot)   11  0.359103D+00         -0.444781         -1.024146
 Vib (Bot)   12  0.290389D+00         -0.537020         -1.236535
 Vib (Bot)   13  0.262977D+00         -0.580083         -1.335690
 Vib (V=0)       0.864012D+02          1.936520          4.459002
 Vib (V=0)    1  0.312805D+01          0.495273          1.140409
 Vib (V=0)    2  0.170212D+01          0.230991          0.531875
 Vib (V=0)    3  0.157136D+01          0.196276          0.451943
 Vib (V=0)    4  0.153493D+01          0.186089          0.428485
 Vib (V=0)    5  0.142634D+01          0.154222          0.355110
 Vib (V=0)    6  0.135251D+01          0.131141          0.301962
 Vib (V=0)    7  0.128865D+01          0.110135          0.253595
 Vib (V=0)    8  0.122660D+01          0.088704          0.204250
 Vib (V=0)    9  0.120471D+01          0.080883          0.186239
 Vib (V=0)   10  0.119340D+01          0.076787          0.176807
 Vib (V=0)   11  0.111559D+01          0.047506          0.109386
 Vib (V=0)   12  0.107821D+01          0.032703          0.075301
 Vib (V=0)   13  0.106494D+01          0.027325          0.062918
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.583021D+08          7.765685         17.881149
 Rotational      0.401759D+06          5.603965         12.903607
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3                 333333333                                       1      1111111111111111 111                                   
     7                 111000000                                       8      5554444433222211 00099998  8 7 6   55  4333322221      
     8                 310996433                                       4      2109831083984196 83396429  2 5 8   84  7765175118   8  
     1                 083732983                                       5      1481880753436235 78438616  4 1 8   04  0770090804   0  
 
     X                 XXXXXXXXX                                       X      XXXXXXXXXXXXXXXX XXXXXXXX  X X X   XX  XXXXXXXXXX   X  
     X                       X                                         X                  X XX XX                     X              
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                                                                       X                                                             
                                                                       X                                                             
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                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
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                                                                       X                                                             
                                                                       X                                                             
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                                                                       X                                                             
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000006397   -0.000008211   -0.000009308
      2        6           0.000012749    0.000009556    0.000007637
      3        8           0.000000733   -0.000001253    0.000001695
      4        6           0.000002007    0.000002439   -0.000002158
      5        6          -0.000007822   -0.000021516    0.000012119
      6        6          -0.000015533    0.000007155    0.000001297
      7        8          -0.000009814   -0.000002999   -0.000007863
      8        1          -0.000003633   -0.000000214   -0.000001295
      9        6          -0.000000410   -0.000005760    0.000000999
     10        6           0.000004665   -0.000002906    0.000007077
     11        1           0.000003889    0.000000172   -0.000002462
     12        1          -0.000000168   -0.000000853    0.000003972
     13        1           0.000000738   -0.000000030   -0.000000129
     14        1           0.000002706    0.000010061    0.000001354
     15        1          -0.000003097    0.000000945    0.000001028
     16        1           0.000000820   -0.000000660   -0.000000890
     17        1           0.000005043    0.000008163   -0.000010454
     18        1           0.000000758    0.000001185   -0.000001486
     19        1          -0.000000030    0.000004725   -0.000001134
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000021516 RMS     0.000006184
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.906162D+02  0.208427D+01  0.408728D+01
      2   0.208427D+01  0.770780D+02  0.107134D+01
      3   0.408728D+01  0.107134D+01  0.744216D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.345922D+01  0.962366D+01  0.427779D+01
      2   0.379821D+01  0.654486D+01 -0.260237D+02
      3  -0.103024D+02  0.279177D+02 -0.795090D+01
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1  -0.319990D+02  0.435995D+01  0.148331D+02
      2   0.187213D+02  0.781901D+00 -0.246758D+02
      3   0.132777D+02 -0.514185D+01  0.984266D+01
      4  -0.780944D+01 -0.580708D+02  0.703157D+01
      5   0.266769D+02  0.879316D+01 -0.634091D+02
      6  -0.294493D+01  0.367790D+00 -0.140250D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.380611D+01 -0.186772D+01 -0.105021D+01 -0.148875D+01  0.531386D+00
      2  -0.186772D+01  0.334218D+00  0.509729D+00  0.531386D+00 -0.376320D+01
      3  -0.105021D+01  0.509729D+00 -0.339230D+00  0.380039D-01 -0.121723D+01
                 6             7             8             9            10 
      1   0.380039D-01 -0.728096D+00 -0.261989D+00  0.233092D+00 -0.752807D+01
      2  -0.121723D+01 -0.261989D+00 -0.171620D+01 -0.143272D+01 -0.168889D+01
      3  -0.854586D+00  0.233092D+00 -0.143272D+01 -0.281236D+01 -0.344607D+01
                11            12            13            14            15 
      1  -0.168889D+01 -0.344607D+01 -0.113930D+01  0.550139D+00  0.888971D+00
      2  -0.122719D+01  0.600704D+00  0.550139D+00  0.140166D+00  0.317035D+00
      3   0.600704D+00 -0.714092D+00  0.888971D+00  0.317035D+00  0.595350D+00
                16            17            18            19            20 
      1  -0.204846D+01  0.738954D+00  0.145842D+00  0.172904D+02  0.709936D+00
      2   0.738954D+00  0.479299D+00  0.792716D+00  0.709936D+00  0.331526D+01
      3   0.145842D+00  0.792716D+00  0.130058D+01  0.401259D+01  0.226337D+00
                21            22            23            24            25 
      1   0.401259D+01  0.104730D+00  0.313905D+01 -0.324883D+00  0.287286D+01
      2   0.226337D+00  0.313905D+01  0.916255D+00  0.940694D+00 -0.649750D-01
      3   0.321857D+01 -0.324883D+00  0.940694D+00  0.382309D-01  0.398404D+01
                26            27            28            29            30 
      1  -0.649750D-01  0.398404D+01  0.123271D+01  0.323803D+01  0.135141D+01
      2   0.824757D+00  0.631258D-01  0.323803D+01 -0.428739D+00 -0.119732D+00
      3   0.631258D-01  0.289257D+01  0.135141D+01 -0.119732D+00  0.214505D+00
                31            32            33            34            35 
      1   0.211088D+01 -0.349732D+00  0.191604D+00  0.127586D+01 -0.238239D+00
      2  -0.349732D+00 -0.243370D+01  0.136683D+01 -0.238239D+00  0.254069D+01
      3   0.191604D+00  0.136683D+01 -0.871419D+00  0.609842D-01 -0.197174D+01
                36            37            38            39            40 
      1   0.609842D-01 -0.148094D+01 -0.312764D+01  0.101087D+01 -0.281012D+01
      2  -0.197174D+01 -0.312764D+01 -0.591986D+00 -0.235245D+01 -0.265973D+00
      3  -0.583100D+01  0.101087D+01 -0.235245D+01 -0.118941D+01 -0.239699D+01
                41            42            43            44            45 
      1  -0.265973D+00 -0.239699D+01  0.110382D+01 -0.271288D+01 -0.989124D+00
      2   0.297722D+00 -0.882319D+00 -0.271288D+01 -0.176287D+01  0.362139D+01
      3  -0.882319D+00  0.439251D+01 -0.989124D+00  0.362139D+01  0.605693D+00
                46            47            48            49            50 
      1  -0.197245D+01  0.120751D+01 -0.105661D+01  0.615111D+00  0.227148D+01
      2   0.120751D+01  0.234262D+01  0.749917D+00  0.227148D+01  0.261351D+01
      3  -0.105661D+01  0.749917D+00  0.233839D+01  0.101516D+01  0.158603D+01
                51            52            53            54            55 
      1   0.101516D+01 -0.104739D+01  0.112561D+01  0.157888D+01 -0.440049D+01
      2   0.158603D+01  0.112561D+01  0.744872D+00 -0.298329D+01 -0.201523D+01
      3  -0.414587D+01  0.157888D+01 -0.298329D+01  0.233175D+01 -0.103944D+01
                56            57            58            59            60 
      1  -0.201523D+01 -0.103944D+01 -0.742925D+00 -0.101359D+01 -0.205474D+00
      2  -0.295444D+01 -0.882351D-01 -0.101359D+01  0.451202D+01 -0.141320D+01
      3  -0.882351D-01 -0.760123D+00 -0.205474D+00 -0.141320D+01  0.213355D-01
                61            62            63            64            65 
      1  -0.186185D+01 -0.430708D+00 -0.956067D-01 -0.170937D+00 -0.111747D+00
      2  -0.430708D+00 -0.322686D+01  0.181177D+01 -0.111747D+00 -0.370477D-01
      3  -0.956067D-01  0.181177D+01 -0.944831D+00  0.110519D+01  0.469083D-01
                66            67            68            69            70 
      1   0.110519D+01  0.345703D-01  0.106475D+00  0.422656D-01  0.134797D+01
      2   0.469083D-01  0.106475D+00  0.132689D+01  0.113305D+01  0.333067D+00
      3   0.430814D-01  0.422656D-01  0.113305D+01  0.977013D+00  0.156337D+00
                71            72            73            74            75 
      1   0.333067D+00  0.156337D+00  0.146268D+01  0.324437D+01 -0.132908D+00
      2   0.177102D+01  0.127238D+01  0.324437D+01  0.215833D+00  0.321809D+01
      3   0.127238D+01  0.805540D+01 -0.132908D+00  0.321809D+01  0.104819D+01
                76            77            78            79            80 
      1   0.372161D+01  0.845318D+00  0.325571D+01 -0.155467D+00  0.314251D+01
      2   0.845318D+00 -0.125830D+01  0.122072D+01  0.314251D+01  0.109810D+01
      3   0.325571D+01  0.122072D+01 -0.353223D+01  0.177957D+01 -0.363791D+01
                81            82            83            84            85 
      1   0.177957D+01  0.336885D+00  0.417935D+01 -0.766322D+00  0.391893D+01
      2  -0.363791D+01  0.417935D+01  0.235747D+00  0.284749D+01  0.328654D+00
      3  -0.253294D+00 -0.766322D+00  0.284749D+01  0.533082D+00  0.301219D+01
                86            87            88            89            90 
      1   0.328654D+00  0.301219D+01 -0.390667D+00  0.325678D+01  0.891990D+00
      2   0.118969D+01  0.425697D+00  0.325678D+01  0.136229D+01 -0.313093D+01
      3   0.425697D+00 -0.402416D+01  0.891990D+00 -0.313093D+01 -0.202189D+01
                91            92            93            94            95 
      1  -0.302121D-01  0.424748D+00 -0.111148D+01  0.120981D+01 -0.705933D+00
      2   0.424748D+00 -0.278034D+00  0.545424D-01 -0.705933D+00  0.986529D+00
      3  -0.111148D+01  0.545424D-01 -0.657565D+00  0.182723D+00 -0.172859D+01
                96            97            98            99           100 
      1   0.182723D+00 -0.164587D+01  0.657104D-01 -0.928231D+00 -0.183609D+01
      2  -0.172859D+01  0.657104D-01 -0.129788D+01  0.146765D+01 -0.194137D+01
      3   0.347956D+01 -0.928231D+00  0.146765D+01 -0.787122D+01 -0.587981D+00
               101           102           103           104           105 
      1  -0.194137D+01 -0.587981D+00 -0.218824D+01 -0.215434D+01 -0.777243D+00
      2  -0.233927D+01 -0.929636D+00 -0.215434D+01 -0.678820D+01 -0.231931D+01
      3  -0.929636D+00 -0.116842D+01 -0.777243D+00 -0.231931D+01 -0.169269D+01
               106           107           108           109           110 
      1  -0.190566D+00 -0.445161D+00 -0.890962D+00  0.466361D+01  0.328204D+01
      2  -0.445161D+00 -0.103489D+01 -0.102061D+01  0.328204D+01  0.428760D+01
      3  -0.890962D+00 -0.102061D+01 -0.157532D+01  0.159641D-01 -0.152085D+00
               111           112           113           114           115 
      1   0.159641D-01  0.241736D+01  0.206108D+01 -0.238492D-02  0.521715D+00
      2  -0.152085D+00  0.206108D+01  0.360917D+01 -0.345479D-01  0.421250D+00
      3   0.886657D+00 -0.238492D-02 -0.345479D-01  0.608806D+00  0.580009D+00
               116           117           118           119           120 
      1   0.421250D+00  0.580009D+00  0.814811D+00  0.274279D+00 -0.486617D+00
      2   0.614929D+00  0.682044D+00  0.274279D+00  0.551598D+00 -0.579835D+00
      3   0.682044D+00 -0.821334D-01 -0.486617D+00 -0.579835D+00  0.516756D+00
               121           122           123           124           125 
      1   0.989435D+00 -0.482647D+00 -0.102238D-01 -0.132809D+01  0.143253D+00
      2  -0.482647D+00  0.406893D+01 -0.238663D+01  0.143253D+00 -0.280322D+01
      3  -0.102238D-01 -0.238663D+01  0.270068D+01 -0.542574D+00  0.274349D+01
               126           127           128           129           130 
      1  -0.542574D+00 -0.282301D+01  0.111096D+01  0.134742D+01  0.141526D+01
      2   0.274349D+01  0.111096D+01 -0.121135D+01 -0.986459D+00 -0.167162D+01
      3  -0.370761D+01  0.134742D+01 -0.986459D+00 -0.131114D+01 -0.123450D+01
               131           132           133           134           135 
      1  -0.167162D+01 -0.123450D+01  0.301258D+01 -0.183342D+01 -0.203811D+01
      2   0.274645D+01  0.131082D+01 -0.183342D+01  0.225092D+01  0.199080D+01
      3   0.131082D+01  0.184886D+01 -0.203811D+01  0.199080D+01  0.364050D+01
               136           137           138           139           140 
      1  -0.666593D+01 -0.173625D+01 -0.175504D+01 -0.399160D+01 -0.169326D+01
      2  -0.173625D+01 -0.150215D+01 -0.772917D+00 -0.169326D+01 -0.188425D+01
      3  -0.175504D+01 -0.772917D+00 -0.156966D+01 -0.133428D+01 -0.753802D+00
               141           142           143           144           145 
      1  -0.133428D+01 -0.220204D+01 -0.816649D+00 -0.180601D+01  0.344918D+01
      2  -0.753802D+00 -0.816649D+00 -0.786648D+00 -0.237296D+00 -0.205498D+01
      3  -0.898006D+00 -0.180601D+01 -0.237296D+00 -0.140651D+01  0.947861D+00
               146           147           148           149           150 
      1  -0.205498D+01  0.947861D+00 -0.202732D+01  0.155079D+01 -0.908075D+00
      2   0.274890D+01 -0.161585D+01  0.155079D+01 -0.357185D+01  0.141428D+01
      3  -0.161585D+01  0.187585D+01 -0.908075D+00  0.141428D+01 -0.100665D+01
               151           152           153           154           155 
      1   0.809965D+00 -0.864885D+00  0.834034D+00 -0.467887D+01 -0.312036D+01
      2  -0.864885D+00  0.990306D+00 -0.846027D+00 -0.312036D+01 -0.294076D+01
      3   0.834034D+00 -0.846027D+00  0.164240D+01  0.594321D-01 -0.150676D+00
               156           157           158           159           160 
      1   0.594321D-01 -0.298586D+01 -0.256773D+01 -0.254061D+00 -0.123285D+01
      2  -0.150676D+00 -0.256773D+01 -0.400599D+01  0.152417D-02 -0.101513D+01
      3  -0.122502D+01 -0.254061D+00  0.152417D-02 -0.557331D+00 -0.752763D+00
               161           162           163           164           165 
      1  -0.101513D+01 -0.752763D+00 -0.146942D+01 -0.704368D-02  0.158192D+01
      2  -0.133451D+01 -0.272873D+00 -0.704368D-02 -0.520812D+00 -0.505834D+00
      3  -0.272873D+00 -0.504238D+00  0.158192D+01 -0.505834D+00 -0.174043D+01
               166           167           168           169           170 
      1   0.836421D+00 -0.479537D+00 -0.117852D+01  0.188656D+01 -0.543091D+00
      2  -0.479537D+00  0.129815D+01  0.101894D+01 -0.543091D+00  0.128591D+01
      3  -0.117852D+01  0.101894D+01  0.292060D+01 -0.220138D+01  0.108803D+01
               171 
      1  -0.220138D+01
      2   0.108803D+01
      3   0.654152D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.412393D+00 -0.523245D+00  0.862894D+00 -0.435591D+01  0.316732D+01
      2   0.665768D+01 -0.159550D+01  0.611836D+01 -0.486477D+01  0.406601D-01
      3  -0.617572D+01 -0.378336D+01  0.108985D+01  0.775487D+01  0.317854D+01
                 6             7             8             9            10 
      1  -0.371001D+01  0.223857D+01  0.312263D+00 -0.373433D+01 -0.232572D+01
      2  -0.897197D+00 -0.537162D+01 -0.337959D+01 -0.260302D+01  0.685683D+00
      3   0.250426D+01  0.370829D+01 -0.964843D+00  0.156451D+01  0.511301D+01
                11            12            13            14            15 
      1  -0.329881D+01 -0.957174D+00  0.137876D+01 -0.986471D+01 -0.260155D+01
      2   0.300797D+01 -0.918650D+01  0.776171D+01 -0.135086D+01 -0.518762D+00
      3   0.981712D+01 -0.244375D+01  0.744872D+01 -0.481083D+01 -0.614110D-01
                16            17            18            19            20 
      1  -0.221207D+01  0.641593D+01  0.742717D+01  0.127990D+01  0.481388D+01
      2  -0.730737D+01  0.178815D+01 -0.377053D+01  0.213051D+01  0.178531D+01
      3  -0.714269D+01  0.467396D+01  0.503258D+00 -0.641013D+01 -0.180870D+02
                21            22            23            24            25 
      1   0.107197D+00 -0.250530D+00  0.307031D+01 -0.192597D+01  0.232144D+01
      2   0.167409D+02 -0.524970D+00  0.262283D+01  0.225898D+00  0.369914D+01
      3  -0.191391D+01 -0.357233D+01 -0.133972D+01 -0.141904D+01  0.919833D+00
                26            27            28            29            30 
      1   0.211135D+01 -0.928921D+00  0.231693D+01 -0.161058D+01  0.195925D+01
      2   0.998526D-01  0.715948D+01  0.193220D+01 -0.404915D+01  0.775330D+00
      3  -0.427572D+01 -0.265145D+01 -0.120791D+01 -0.183619D+01  0.143923D+01
                31            32            33            34            35 
      1  -0.249692D+01 -0.143967D-01  0.185750D+01  0.922150D+00  0.463268D+01
      2  -0.422430D+01  0.152116D+01 -0.176450D+01 -0.507934D+01 -0.973666D-01
      3   0.372515D+01  0.683431D+01 -0.269450D+00  0.315389D+01 -0.121867D+01
                36            37            38            39            40 
      1   0.530866D+00 -0.337358D+00  0.562562D-01 -0.707572D+00  0.815410D+00
      2  -0.249006D+01 -0.959942D+00  0.478690D+01  0.663385D+01  0.463965D+01
      3   0.632521D-01 -0.461998D+01 -0.470958D+01 -0.371006D+01  0.431018D+01
                41            42            43            44            45 
      1   0.834278D+00 -0.312278D+01  0.577481D-01  0.496216D+01 -0.111721D+01
      2   0.855376D+00 -0.374381D+01 -0.290513D+01 -0.321960D+01 -0.182204D+01
      3  -0.967999D+00 -0.274336D+00 -0.305875D+01 -0.259019D+00  0.496457D+01
                46            47            48            49            50 
      1  -0.154300D+01 -0.310250D+01  0.201482D+00 -0.329614D+01 -0.512218D+01
      2  -0.552207D+01  0.896280D+00 -0.274236D+01  0.521835D+00  0.227048D+01
      3   0.749765D+01  0.161186D+01  0.239979D+01  0.446299D+01 -0.141582D+00
                51            52            53            54            55 
      1  -0.105919D+02 -0.943020D+00 -0.273626D+01  0.885878D+01  0.285456D+01
      2   0.474011D+01 -0.540453D+01  0.251897D+01  0.143183D+01 -0.251118D+01
      3   0.145424D+01  0.160985D-01 -0.278880D+00 -0.500229D+01 -0.127091D+02
                56            57            58            59            60 
      1   0.104338D+01  0.102543D+01  0.210461D+01  0.508296D+01 -0.668504D+01
      2  -0.240601D+01  0.163012D+01 -0.682415D+00 -0.214663D+01  0.611129D+00
      3  -0.699069D+01 -0.108429D+01  0.169910D+01 -0.572290D+01  0.269826D+00
                61            62            63            64            65 
      1   0.919914D+00  0.800248D+00  0.433259D+01 -0.729551D+00  0.628559D-01
      2  -0.305350D+01 -0.193511D+00 -0.116101D+01  0.747361D+00  0.850676D+00
      3  -0.433382D+01  0.167813D+01 -0.130864D+01 -0.120372D+00 -0.100102D+01
                66            67            68            69            70 
      1   0.147462D+00  0.515375D-01  0.308198D+00 -0.302280D+00  0.819661D+00
      2   0.335938D+00 -0.118664D+00  0.263663D+00  0.134031D+00 -0.410108D+01
      3   0.212714D+00  0.908999D+00 -0.277460D+00 -0.336313D+00  0.172159D+01
                71            72            73            74            75 
      1   0.320361D+01 -0.493511D+01 -0.876771D+00 -0.284532D+01 -0.242800D+01
      2  -0.489988D+00  0.270940D+01  0.153042D+01 -0.722545D+01 -0.164295D+01
      3  -0.444303D+00 -0.350841D+00  0.105968D+02  0.162244D+01  0.824608D+01
                76            77            78            79            80 
      1  -0.310531D+01 -0.285192D+00  0.118888D+01 -0.389457D+01  0.491523D+01
      2  -0.751099D+01 -0.284948D+01  0.996331D+01 -0.863462D+01  0.109618D+02
      3   0.902422D+01 -0.330256D+01  0.599495D+01  0.833417D+01  0.547176D+01
                81            82            83            84            85 
      1   0.186397D+01  0.500426D+01  0.417017D+01  0.541324D+01  0.502583D+01
      2   0.915487D+00  0.315789D+00 -0.119034D+02  0.284825D+01 -0.107782D+02
      3  -0.763129D+01  0.539050D+01 -0.810149D+01  0.648827D+01 -0.248206D+01
                86            87            88            89            90 
      1   0.363495D+01 -0.697970D+01  0.589019D+01 -0.827873D+00 -0.897890D+01
      2  -0.106858D+01  0.829023D+00 -0.294208D+01  0.220487D-01  0.283856D+01
      3   0.204258D+01 -0.354890D+01  0.528971D+01 -0.300912D+01 -0.567191D+01
                91            92            93            94            95 
      1  -0.185333D+01  0.695925D+00 -0.457642D+00  0.217745D+01 -0.452813D+01
      2   0.172955D-01  0.109037D+01 -0.582954D+00  0.323170D+01 -0.630034D+00
      3   0.122057D+00 -0.163239D+01  0.521128D+00 -0.796362D+00  0.174257D+01
                96            97            98            99           100 
      1   0.519285D+01 -0.138254D+01  0.599018D+01 -0.953438D+01  0.225951D+01
      2  -0.176877D+01 -0.456792D+01 -0.775418D+00  0.219480D+01 -0.259765D+01
      3  -0.149271D+01  0.110976D+01 -0.980452D+00  0.279896D+01  0.183596D+01
               101           102           103           104           105 
      1   0.260054D+01 -0.590382D+00  0.253607D+01  0.761390D+01 -0.108161D+01
      2  -0.200425D+01  0.133661D+01 -0.384527D+01 -0.217978D+01  0.238207D+00
      3  -0.379157D+00 -0.142543D+00  0.414281D+01 -0.190005D+01 -0.362674D+00
               106           107           108           109           110 
      1  -0.454452D+00  0.987476D+00 -0.358700D+00 -0.145845D+01 -0.562378D+00
      2  -0.612930D+00 -0.448914D+00 -0.675817D+00  0.163858D+01  0.157725D+01
      3   0.540434D+00  0.142870D+00  0.110207D+01  0.112822D+02  0.360409D+01
               111           112           113           114           115 
      1  -0.227471D+01 -0.921538D+00 -0.289835D+00 -0.166447D+01 -0.124112D+01
      2   0.169690D+01  0.869133D+00  0.104144D+01  0.818280D+00 -0.599674D-02
      3   0.328887D+00  0.471165D+01  0.369215D+01  0.161907D-01  0.141344D+01
               116           117           118           119           120 
      1  -0.434296D+00  0.120138D+00  0.106413D-01 -0.360443D+00 -0.251349D+00
      2   0.703712D+00  0.380819D+00  0.252213D+01  0.149730D+01 -0.962646D+00
      3   0.182649D+00  0.796436D+00  0.229525D+01  0.143544D+01 -0.166049D+01
               121           122           123           124           125 
      1   0.170859D-01 -0.761260D+00 -0.296881D+01  0.198845D+00  0.628461D+00
      2   0.182558D+01  0.567538D+01 -0.689472D+01 -0.171886D+01 -0.642064D+01
      3   0.224585D+01  0.978056D+01 -0.609562D+01 -0.220723D+01 -0.691631D+01
               126           127           128           129           130 
      1   0.286458D+01 -0.163169D+01  0.100517D+01  0.207647D+01  0.163606D+01
      2   0.847363D+01 -0.380965D+01  0.308747D+01  0.511037D+01  0.287403D+01
      3   0.622147D+01  0.370294D+00 -0.338666D+01 -0.157140D+01 -0.148494D+01
               131           132           133           134           135 
      1  -0.136068D+01 -0.360288D+01  0.203423D+01 -0.526977D+00 -0.516985D+01
      2  -0.388643D+01 -0.585761D+01  0.369686D+01 -0.535475D+01 -0.106605D+02
      3   0.590657D+01  0.234172D+01 -0.135210D+01  0.514313D+01  0.368610D+01
               136           137           138           139           140 
      1   0.198075D+01  0.188481D+01  0.942499D+00  0.128133D+01  0.203068D+01
      2   0.161664D+01  0.128872D+01  0.522029D+01  0.148755D+01  0.127402D+01
      3  -0.852989D+01 -0.737424D+01 -0.344727D+01 -0.511993D+01 -0.736822D+01
               141           142           143           144           145 
      1  -0.396096D+00  0.139771D+01  0.155331D+01  0.577378D+00 -0.186760D+01
      2   0.285187D+01  0.223066D+01  0.383497D+00  0.320230D+01 -0.814830D+01
      3  -0.265133D+01 -0.352158D+01 -0.334105D+01 -0.185040D+01 -0.937185D+01
               146           147           148           149           150 
      1   0.244860D+01  0.127656D+01  0.121521D+01 -0.335439D+01 -0.934729D+00
      2   0.492771D+01 -0.193574D+01  0.496566D+01 -0.411818D+01  0.205637D+01
      3   0.480642D+01 -0.285008D+01  0.680516D+01 -0.592756D+01  0.294423D+01
               151           152           153           154           155 
      1   0.151809D-01  0.138298D+01  0.113028D+01 -0.442483D+01 -0.422919D+01
      2  -0.337677D+01  0.244690D+01 -0.275437D+01  0.575361D+01  0.424286D+01
      3  -0.266077D+01  0.217977D+01 -0.228034D+01  0.236943D+01 -0.233357D+01
               156           157           158           159           160 
      1  -0.337654D+01 -0.400678D+01 -0.531807D+01 -0.249988D+01 -0.211164D+01
      2   0.402559D+01  0.465031D+01  0.360680D+01  0.220108D+01  0.167388D+01
      3   0.862570D-02  0.195033D+01 -0.334875D+01  0.348789D+00  0.648662D+00
               161           162           163           164           165 
      1  -0.854060D+00 -0.177511D+01  0.175415D+01 -0.224914D+01 -0.296911D+01
      2   0.141141D+01  0.233042D+01  0.422128D-01  0.680622D+00  0.179619D+01
      3  -0.117930D+01  0.576982D+00  0.122940D+01 -0.182395D+01 -0.244781D+01
               166           167           168           169           170 
      1  -0.184756D+01  0.462053D+01  0.361290D+01 -0.353385D+01  0.602553D+01
      2  -0.277609D+00 -0.941824D+00 -0.322396D+01 -0.152843D+01 -0.100041D+01
      3  -0.424797D+00  0.297421D+01  0.267927D+01 -0.257895D+01  0.339540D+01
               171 
      1   0.936379D+01
      2  -0.774107D+01
      3   0.446956D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.848461D+01 -0.175790D+01 -0.321070D+01  0.247098D+01 -0.996676D+01
      2  -0.392540D+01 -0.234109D+00 -0.161288D+00 -0.254848D+01  0.157981D+02
      3  -0.455922D+01  0.199201D+01  0.337199D+01  0.774971D-01 -0.583131D+01
      4  -0.643086D+01  0.136919D+02  0.391347D+01  0.749829D+01 -0.700549D+01
      5  -0.633012D+01  0.467418D+01  0.127665D+02  0.374302D+01 -0.470082D+01
      6   0.322495D+01  0.183734D+00 -0.109778D+01 -0.133288D+01  0.817523D+01
                 6             7             8             9            10 
      1  -0.513945D+01  0.230807D+01 -0.449852D+01 -0.979518D+01 -0.514689D+02
      2   0.199909D+01  0.406705D+00  0.193425D+01 -0.286399D+01  0.299683D+02
      3   0.314036D+01 -0.271477D+01  0.256427D+01  0.126592D+02  0.215006D+02
      4  -0.250501D+01  0.334203D+01  0.241176D+01 -0.374925D+01 -0.401692D+01
      5   0.471946D+00  0.690020D+01 -0.400521D+01 -0.411720D+01 -0.185216D+02
      6   0.807416D+01 -0.113647D+01  0.940174D+01  0.861090D+01  0.295499D+01
                11            12            13            14            15 
      1   0.371876D+00 -0.873467D+01 -0.686084D+01  0.730542D+00  0.786047D+01
      2  -0.572741D+01  0.851344D+01  0.244074D+01 -0.554849D+00 -0.161427D+01
      3   0.535553D+01  0.221236D+00  0.442010D+01 -0.175693D+00 -0.624620D+01
      4  -0.146544D+02  0.809491D+00  0.380165D+01 -0.272829D+01  0.111407D+01
      5   0.419628D+00 -0.184149D+02 -0.242930D+01  0.373891D+00 -0.117305D+01
      6  -0.480567D+01  0.120474D+01 -0.294931D+00 -0.557410D+01  0.403015D+00
                16            17            18            19            20 
      1  -0.161045D+02  0.784135D+01 -0.902217D+00  0.100699D+03  0.181719D+01
      2   0.804290D+01 -0.760106D+01  0.859305D+00 -0.551238D+02  0.267748D+01
      3   0.806159D+01 -0.240290D+00  0.429115D-01 -0.455747D+02 -0.449467D+01
      4  -0.200778D+01 -0.676969D+01  0.168221D+01  0.203620D+00  0.245575D+02
      5  -0.173553D+01  0.337759D+01 -0.658932D+01  0.236914D+02 -0.539736D+00
      6   0.216348D+01 -0.202268D+01 -0.532622D+01 -0.526471D+01  0.265592D+01
                21            22            23            24            25 
      1   0.153149D+02  0.362005D+01  0.943365D+01 -0.158184D+01  0.130262D+02
      2  -0.120643D+02 -0.287663D+01 -0.144485D+00  0.655095D+00 -0.103916D+02
      3  -0.325060D+01 -0.743424D+00 -0.928916D+01  0.926743D+00 -0.263454D+01
      4  -0.839963D+00  0.213212D+02  0.154023D+01  0.538624D+01 -0.109721D+01
      5   0.285423D+02 -0.107130D+01  0.437262D+01  0.403499D+00  0.271020D+02
      6  -0.249801D+01  0.320429D+01 -0.454544D+00  0.499890D+01 -0.254116D+01
                26            27            28            29            30 
      1  -0.131756D+01  0.121952D+02 -0.605099D+01  0.433773D+01  0.215534D+01
      2   0.107058D+01 -0.135582D+02  0.411589D+01 -0.487252D+01 -0.106604D+01
      3   0.246983D+00  0.136297D+01  0.193510D+01  0.534786D+00 -0.108931D+01
      4   0.580138D+01 -0.111330D+01  0.104127D+01  0.317410D+00 -0.663260D-01
      5  -0.202887D+00  0.171636D+02  0.243899D+01  0.283006D+00 -0.279162D-01
      6   0.510702D+01 -0.173802D+01  0.146277D+01 -0.673949D+00 -0.208912D+01
                31            32            33            34            35 
      1  -0.560379D+01  0.946458D+01 -0.652202D+01  0.148566D-01 -0.956836D+01
      2   0.398542D+01 -0.156445D+02  0.509883D+01 -0.600522D+00  0.166813D+02
      3   0.161838D+01  0.617995D+01  0.142320D+01  0.585665D+00 -0.711292D+01
      4  -0.319879D+01 -0.219924D+01  0.155829D+01 -0.380880D+00 -0.471491D+00
      5  -0.517796D+00  0.405972D+00 -0.356239D+01 -0.238416D+01 -0.102235D+01
      6   0.138542D+01  0.230017D+01 -0.355166D+01 -0.748968D-01 -0.161414D+01
                36            37            38            39            40 
      1   0.886749D+01  0.182025D+01  0.794215D+01 -0.456327D+01  0.130953D+02
      2   0.105558D+02 -0.107033D+01 -0.187757D+01  0.306971D+01 -0.410153D+01
      3  -0.194233D+02 -0.749918D+00 -0.606458D+01  0.149355D+01 -0.899377D+01
      4   0.699630D+00  0.114022D+02 -0.294839D+00  0.461048D+01 -0.892924D+00
      5  -0.497957D+01 -0.528617D+01  0.532970D+01  0.212973D+01  0.981693D+01
      6  -0.922598D+01 -0.287548D+01  0.448635D+01  0.825168D+00  0.346827D+01
                41            42            43            44            45 
      1   0.478732D+00  0.669552D+01 -0.344232D+01  0.667976D+01  0.349115D+01
      2   0.319042D+01 -0.404940D+01  0.143009D+01 -0.235414D+01 -0.584375D+01
      3  -0.366915D+01 -0.264612D+01  0.201224D+01 -0.432562D+01  0.235260D+01
      4  -0.553428D+00  0.287031D+01  0.813513D+01  0.209614D+01 -0.814118D+01
      5   0.378904D+01 -0.873512D+01  0.361836D+01 -0.871508D+01  0.311462D+01
      6   0.412406D+01 -0.544692D+01 -0.216744D+01 -0.545159D+01  0.307310D+01
                46            47            48            49            50 
      1  -0.452421D+01  0.359429D+01  0.724360D+01  0.244291D+01  0.629853D+01
      2  -0.715848D+00 -0.665518D+01 -0.916971D+00 -0.716420D+01 -0.106656D+02
      3   0.524006D+01  0.306090D+01 -0.632663D+01  0.472128D+01  0.436710D+01
      4  -0.148073D+01 -0.112457D+02 -0.338435D+01 -0.648541D+01 -0.806348D+01
      5   0.411427D+01 -0.537903D+01 -0.651840D+01 -0.442850D+01 -0.664918D+01
      6   0.957525D+00 -0.891824D+01 -0.520767D+01 -0.814621D+01 -0.105914D+02
                51            52            53            54            55 
      1  -0.760202D+01  0.558312D+01 -0.595464D+01  0.622928D+01  0.504658D+01
      2  -0.104961D+02 -0.167174D+01 -0.662907D+01  0.965128D+01 -0.875802D+01
      3   0.180981D+02 -0.391138D+01  0.125837D+02 -0.158806D+02  0.371144D+01
      4  -0.491917D+01 -0.124429D+01 -0.280488D+01  0.125486D+01 -0.178518D+02
      5   0.398870D+01 -0.233692D+01  0.149007D+01 -0.609807D+01 -0.121094D+01
      6  -0.217336D+01 -0.222802D+01  0.490003D-01  0.653236D+01 -0.348860D+01
                56            57            58            59            60 
      1   0.195428D+01 -0.226834D+00  0.365800D+01 -0.207587D+02  0.603461D+01
      2  -0.937963D+01  0.491144D+00 -0.631901D+01  0.308112D+02 -0.294980D+01
      3   0.742536D+01 -0.264310D+00  0.266101D+01 -0.100525D+02 -0.308481D+01
      4  -0.586367D+01 -0.287837D+01  0.258960D+00 -0.446396D+01 -0.202296D+01
      5  -0.585248D+00  0.334289D+01 -0.113523D+00 -0.125693D+01  0.188124D+01
      6  -0.180197D+01 -0.940532D+00 -0.177959D+01 -0.490978D+01  0.914265D+01
                61            62            63            64            65 
      1  -0.103773D+01  0.907846D+01 -0.842856D+01  0.319844D+00 -0.349356D+00
      2  -0.475033D+00 -0.142910D+02  0.288588D+01 -0.318582D+01 -0.147284D+00
      3   0.151276D+01  0.521250D+01  0.554268D+01  0.286598D+01  0.496639D+00
      4  -0.549227D+01 -0.415503D+01  0.263567D+00 -0.349540D+00  0.220395D+01
      5   0.344294D+01  0.182355D+01 -0.238791D+01  0.988344D+00  0.107181D+01
      6  -0.107890D+01  0.112249D+02 -0.624032D+01  0.201358D+01  0.166605D+00
                66            67            68            69            70 
      1   0.433152D+00  0.312693D+00 -0.568765D+01 -0.354838D+01  0.638496D+00
      2  -0.615845D+00 -0.206442D+00  0.306619D+01  0.110395D+01 -0.437147D+00
      3   0.182693D+00 -0.106251D+00  0.262147D+01  0.244443D+01 -0.201349D+00
      4   0.231271D+01  0.166147D+01  0.509834D+00  0.263715D+00  0.161558D+01
      5   0.607137D+01  0.712923D+00  0.460562D+00  0.517750D+00  0.573789D+01
      6   0.494131D+00  0.221628D+00  0.464322D+01  0.795878D+01  0.735226D+00
                71            72            73            74            75 
      1  -0.473349D+01 -0.180927D+02 -0.109623D+02 -0.161131D+02 -0.378610D+01
      2   0.112151D+01 -0.146075D+02  0.997788D+01  0.998899D+01  0.563612D+01
      3   0.361198D+01  0.327002D+02  0.984444D+00  0.612413D+01 -0.185002D+01
      4   0.788774D+00  0.203115D+00 -0.170079D+02 -0.673859D+00 -0.153822D+02
      5   0.102697D+01  0.476701D+01 -0.153147D+01 -0.171228D+02 -0.761873D+01
      6   0.766659D+01  0.158941D+02 -0.519007D+01  0.364621D+01  0.219901D+00
                76            77            78            79            80 
      1  -0.215239D+02 -0.331955D+00 -0.197865D+02 -0.375662D+01 -0.184717D+02
      2   0.135554D+02  0.766403D+00  0.101973D+02  0.618351D+01  0.849315D+01
      3   0.796844D+01 -0.434448D+00  0.958919D+01 -0.242690D+01  0.997860D+01
      4  -0.320293D+01  0.381808D+01 -0.904661D+00 -0.182391D+02  0.893160D+00
      5  -0.210310D+02 -0.360134D+01  0.133306D+02 -0.114316D+02  0.147298D+02
      6   0.325541D+01  0.190493D+01 -0.876333D+01  0.358807D+01 -0.935314D+01
                81            82            83            84            85 
      1  -0.234342D+01  0.389622D+01 -0.185809D+02  0.381461D+01 -0.186738D+02
      2  -0.206920D+01 -0.103224D+02  0.185344D+01 -0.108373D+02 -0.240769D+00
      3   0.441261D+01  0.642614D+01  0.167275D+02  0.702266D+01  0.189145D+02
      4   0.153610D+02 -0.123668D+02 -0.138771D+02 -0.480795D+01 -0.133234D+02
      5   0.376903D+01  0.161117D+00  0.954851D+00 -0.457022D+01 -0.181759D+01
      6   0.541961D-01  0.725819D+01 -0.699944D+01  0.614684D+01 -0.673260D+01
                86            87            88            89            90 
      1  -0.251320D+01 -0.247365D+01  0.147072D+01 -0.381209D+01 -0.226027D+01
      2  -0.328621D+01  0.999904D+01 -0.112946D+02  0.727031D+01  0.138361D+02
      3   0.579942D+01 -0.752539D+01  0.982384D+01 -0.345822D+01 -0.115759D+02
      4  -0.398139D+01 -0.728874D+01 -0.875836D+01 -0.994221D+01  0.916253D+01
      5  -0.350810D+01  0.176759D+02 -0.532870D+01  0.151910D+02  0.829448D+01
      6  -0.127163D+01  0.570215D+01  0.685820D+01  0.626075D+01 -0.804165D+01
                91            92            93            94            95 
      1  -0.308503D+00 -0.630741D+00  0.392065D-01 -0.566664D+00 -0.465363D+01
      2  -0.395674D+01  0.122647D+01 -0.154425D+01  0.244338D+01 -0.130896D+01
      3   0.426524D+01 -0.595724D+00  0.150504D+01 -0.187671D+01  0.596259D+01
      4  -0.251532D+00  0.208230D+01  0.733482D+00  0.148944D+01 -0.954649D-01
      5   0.165541D+01 -0.122215D+01  0.783682D+01 -0.300356D+01  0.227328D+01
      6  -0.822088D+00  0.105666D+01  0.538139D+00  0.259152D+01 -0.339001D+01
                96            97            98            99           100 
      1   0.753906D+01 -0.195922D+01  0.280026D+01 -0.206903D+02  0.391507D+00
      2   0.843626D+01 -0.185595D+01  0.442519D+01 -0.192340D+02  0.442941D+01
      3  -0.159753D+02  0.381517D+01 -0.722545D+01  0.399243D+02 -0.482092D+01
      4   0.190393D+01  0.753474D+00  0.174282D+01 -0.110139D+01  0.861188D+01
      5  -0.415997D+01  0.695126D+01 -0.942728D+00  0.843977D+01  0.489418D+01
      6   0.565091D+01 -0.126550D+00  0.571280D+01  0.160970D+00  0.549719D+01
               101           102           103           104           105 
      1  -0.316432D+01 -0.218841D+01 -0.316622D+01 -0.174467D+02 -0.695779D+01
      2   0.673166D+01  0.103048D+01  0.658240D+01  0.274642D+02  0.668450D+01
      3  -0.356734D+01  0.115792D+01 -0.341618D+01 -0.100175D+02  0.273286D+00
      4   0.115037D+02  0.409681D+01  0.110530D+02  0.149881D+02  0.493619D+01
      5   0.582215D+01  0.488478D+01  0.530000D+01  0.630261D+01  0.414750D+01
      6   0.727382D+01  0.540911D+01  0.626287D+01  0.208737D+02  0.125874D+02
               106           107           108           109           110 
      1  -0.228760D+01 -0.339867D+01 -0.575961D+01  0.193927D+01 -0.310192D+01
      2   0.280187D+00  0.208195D+01  0.171421D+01  0.913277D+01  0.143898D+02
      3   0.200741D+01  0.131672D+01  0.404540D+01 -0.110720D+02 -0.112879D+02
      4   0.152855D+01  0.229825D+01  0.301477D+01  0.217719D+02  0.195878D+02
      5   0.243406D+01  0.274286D+01  0.324170D+01 -0.235927D+00 -0.190437D+00
      6   0.349637D+01  0.828168D+01  0.580665D+01  0.171985D+01  0.111211D+01
               111           112           113           114           115 
      1   0.289791D-01 -0.147940D+01 -0.543290D+01 -0.430881D-01 -0.258733D+00
      2  -0.338714D+00  0.809011D+01  0.150065D+02  0.233390D+00  0.126536D+01
      3   0.309735D+00 -0.661071D+01 -0.957365D+01 -0.190302D+00 -0.100663D+01
      4   0.388831D+00  0.122760D+02  0.123292D+02  0.170875D+00  0.264710D+01
      5   0.204733D+01 -0.214704D+00  0.166981D+00  0.942947D+00  0.275791D+01
      6   0.315829D+01  0.831464D+00  0.109729D+01  0.273183D+01  0.332570D+01
               116           117           118           119           120 
      1  -0.817946D+00 -0.927023D+00 -0.272098D+01 -0.188846D+01  0.401784D+01
      2   0.193985D+01  0.126770D+01  0.167654D+01  0.119506D+01 -0.141732D+01
      3  -0.112190D+01 -0.340672D+00  0.104444D+01  0.693402D+00 -0.260052D+01
      4   0.250196D+01  0.304487D+01  0.173898D+01  0.122212D+01  0.187994D+00
      5   0.187979D+01  0.469559D+00  0.993664D+00  0.881103D+00  0.653792D+00
      6   0.427527D+01  0.272253D+00 -0.142776D+01 -0.129039D+01  0.100946D+01
               121           122           123           124           125 
      1  -0.370501D+01 -0.858705D+01  0.808656D+01  0.619886D+01  0.827912D+01
      2   0.135718D+01  0.116228D+02 -0.538794D+01 -0.311925D+01 -0.593247D+01
      3   0.234782D+01 -0.303579D+01 -0.269862D+01 -0.307961D+01 -0.234666D+01
      4   0.658162D+01 -0.156285D+02  0.893914D+01 -0.304101D+01  0.105388D+02
      5  -0.113251D+01  0.937121D+01 -0.115958D+02  0.569724D+01 -0.110209D+02
      6   0.646230D+00 -0.110878D+02  0.110931D+02 -0.130132D+01  0.114951D+02
               126           127           128           129           130 
      1  -0.817634D+01  0.153420D+02 -0.446900D+01 -0.616220D+01 -0.531894D+01
      2   0.637170D+00 -0.662502D+01 -0.485845D+00  0.177603D+01 -0.810974D+00
      3   0.753917D+01 -0.871694D+01  0.495484D+01  0.438616D+01  0.612992D+01
      4  -0.103163D+02 -0.958652D+01  0.971887D+01  0.772407D+01  0.124256D+02
      5   0.142001D+02 -0.828046D+01  0.665834D+01  0.993617D+01  0.771750D+01
      6  -0.120036D+02  0.384625D+01 -0.248955D+01 -0.289709D+01 -0.360020D+01
               131           132           133           134           135 
      1   0.182792D+01  0.317760D+01 -0.129067D+02  0.422567D+01  0.332713D+01
      2   0.522236D+01  0.995531D+00  0.524743D+01  0.168361D+01 -0.280969D+01
      3  -0.705029D+01 -0.417313D+01  0.765932D+01 -0.590928D+01 -0.517438D+00
      4  -0.155351D+02 -0.843441D+01  0.134089D+02 -0.132993D+02 -0.115995D+02
      5  -0.753345D+01 -0.997746D+01  0.141208D+02 -0.109222D+02 -0.204995D+02
      6   0.566440D+01  0.744647D+01 -0.531027D+01  0.802843D+01  0.963899D+01
               136           137           138           139           140 
      1   0.436682D+02  0.112598D+02  0.106682D+02  0.230332D+02  0.817016D+01
      2  -0.255961D+02 -0.731032D+01 -0.849032D+01 -0.136630D+02 -0.424969D+01
      3  -0.180721D+02 -0.394951D+01 -0.217787D+01 -0.937018D+01 -0.392047D+01
      4   0.810883D+01  0.994753D+01  0.370488D+01  0.109408D+02  0.116090D+02
      5   0.154423D+02  0.570054D+01  0.124440D+02  0.100721D+02  0.509332D+01
      6   0.144795D+01  0.119036D+01  0.173063D+00  0.177640D+01  0.242104D+01
               141           142           143           144           145 
      1   0.627618D+01  0.123133D+02  0.437583D+01  0.720103D+01 -0.860065D+01
      2  -0.534677D+01 -0.968320D+01 -0.353571D+01 -0.662708D+01  0.722083D+01
      3  -0.929407D+00 -0.263006D+01 -0.840118D+00 -0.573951D+00  0.137982D+01
      4   0.380410D+01  0.388569D+01  0.396193D+01  0.141222D+01 -0.681046D+01
      5   0.686568D+01  0.138065D+02  0.272517D+01  0.958549D+01  0.809860D+01
      6   0.300932D+01  0.366235D+00  0.336183D+01  0.922425D+00 -0.653531D+01
               146           147           148           149           150 
      1   0.127244D+02 -0.819833D+01  0.972966D+01 -0.137930D+02  0.761662D+01
      2  -0.107901D+02  0.289582D+01 -0.750707D+01  0.158706D+02 -0.506905D+01
      3  -0.193426D+01  0.530251D+01 -0.222259D+01 -0.207760D+01 -0.254757D+01
      4   0.391596D+01 -0.527244D+00  0.605553D+01 -0.505939D-01  0.628657D+00
      5  -0.305050D+01  0.186441D+01 -0.379601D+01  0.217427D+01 -0.180426D+01
      6   0.101457D+02 -0.874668D+01  0.608687D+01 -0.123939D+02  0.827170D+01
               151           152           153           154           155 
      1  -0.467072D+01  0.662130D+01 -0.712060D+01  0.196973D+02  0.866425D+01
      2   0.237795D+01 -0.367848D+01  0.455969D-01 -0.127358D+01  0.563364D+01
      3   0.229277D+01 -0.294282D+01  0.707500D+01 -0.184237D+02 -0.142979D+02
      4  -0.828176D+00  0.125923D+01 -0.179348D+01  0.241080D+02  0.208897D+02
      5   0.357820D+01 -0.206441D+01 -0.164799D-01 -0.704381D+01 -0.475864D+01
      6  -0.518854D+01  0.722416D+01 -0.647833D+01 -0.394622D+01 -0.379356D+01
               156           157           158           159           160 
      1   0.185063D+01  0.872681D+01  0.166115D+01  0.141799D+01  0.535209D+01
      2   0.229848D+01  0.486646D+01  0.133533D+02  0.506945D+00  0.117840D+01
      3  -0.414912D+01 -0.135933D+02 -0.150144D+02 -0.192493D+01 -0.653049D+01
      4   0.450869D+00  0.193787D+02  0.216950D+02  0.916134D+00  0.635283D+01
      5   0.631691D+01 -0.464480D+01 -0.339866D+01  0.208086D+01  0.335071D+01
      6   0.366238D+01 -0.293755D+01 -0.567791D+01  0.391962D+01  0.189411D+01
               161           162           163           164           165 
      1   0.145030D+01  0.237228D+01  0.415385D+01  0.168739D+00 -0.304622D+01
      2   0.297778D+01 -0.573541D+00 -0.637936D+01  0.239399D+01  0.901622D+01
      3  -0.442808D+01 -0.179874D+01  0.222550D+01 -0.256273D+01 -0.596999D+01
      4   0.664912D+01  0.325583D+01  0.125077D+01  0.404882D+01  0.246805D-01
      5   0.813585D+00  0.139922D+01 -0.995055D+01  0.212460D+01  0.127348D+02
      6   0.197427D+01  0.269593D+01 -0.832999D+00 -0.114470D+01  0.635673D+00
               166           167           168           169           170 
      1  -0.158058D+01 -0.279011D+00 -0.176404D+01 -0.320632D+01  0.506740D+00
      2   0.489602D+01 -0.354708D+01 -0.956825D+01  0.103916D+02 -0.637180D+01
      3  -0.331544D+01  0.382609D+01  0.113323D+02 -0.718533D+01  0.586506D+01
      4   0.297723D+01 -0.410019D+01 -0.232942D+01 -0.580205D+00 -0.350074D+01
      5   0.683810D+01 -0.413527D+01 -0.112985D+02  0.143350D+02 -0.482045D+01
      6  -0.819146D+00  0.521845D+01  0.336689D+01  0.810453D+00  0.545605D+01
               171 
      1  -0.880177D+01
      2  -0.228806D+02
      3   0.316823D+02
      4  -0.154032D+01
      5  -0.256692D+02
      6  -0.353640D+01
 Leave Link  716 at Fri Jul 23 18:31:06 2021, MaxMem= 10737418240 cpu:               3.5 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.906162D+02  0.208427D+01  0.408728D+01
      2   0.208427D+01  0.770780D+02  0.107134D+01
      3   0.408728D+01  0.107134D+01  0.744216D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.345922D+01  0.962366D+01  0.427779D+01
      2   0.379821D+01  0.654486D+01 -0.260237D+02
      3  -0.103024D+02  0.279177D+02 -0.795090D+01
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1  -0.319990D+02  0.435995D+01  0.148331D+02
      2   0.187213D+02  0.781901D+00 -0.246758D+02
      3   0.132777D+02 -0.514185D+01  0.984266D+01
      4  -0.780944D+01 -0.580708D+02  0.703157D+01
      5   0.266769D+02  0.879316D+01 -0.634091D+02
      6  -0.294493D+01  0.367790D+00 -0.140250D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.380611D+01 -0.186772D+01 -0.105021D+01 -0.148875D+01  0.531386D+00
      2  -0.186772D+01  0.334218D+00  0.509729D+00  0.531386D+00 -0.376320D+01
      3  -0.105021D+01  0.509729D+00 -0.339230D+00  0.380039D-01 -0.121723D+01
                 6             7             8             9            10 
      1   0.380039D-01 -0.728096D+00 -0.261989D+00  0.233092D+00 -0.752807D+01
      2  -0.121723D+01 -0.261989D+00 -0.171620D+01 -0.143272D+01 -0.168889D+01
      3  -0.854586D+00  0.233092D+00 -0.143272D+01 -0.281236D+01 -0.344607D+01
                11            12            13            14            15 
      1  -0.168889D+01 -0.344607D+01 -0.113930D+01  0.550139D+00  0.888971D+00
      2  -0.122719D+01  0.600704D+00  0.550139D+00  0.140166D+00  0.317035D+00
      3   0.600704D+00 -0.714092D+00  0.888971D+00  0.317035D+00  0.595350D+00
                16            17            18            19            20 
      1  -0.204846D+01  0.738954D+00  0.145842D+00  0.172904D+02  0.709936D+00
      2   0.738954D+00  0.479299D+00  0.792716D+00  0.709936D+00  0.331526D+01
      3   0.145842D+00  0.792716D+00  0.130058D+01  0.401259D+01  0.226337D+00
                21            22            23            24            25 
      1   0.401259D+01  0.104730D+00  0.313905D+01 -0.324883D+00  0.287286D+01
      2   0.226337D+00  0.313905D+01  0.916255D+00  0.940694D+00 -0.649750D-01
      3   0.321857D+01 -0.324883D+00  0.940694D+00  0.382309D-01  0.398404D+01
                26            27            28            29            30 
      1  -0.649750D-01  0.398404D+01  0.123271D+01  0.323803D+01  0.135141D+01
      2   0.824757D+00  0.631258D-01  0.323803D+01 -0.428739D+00 -0.119732D+00
      3   0.631258D-01  0.289257D+01  0.135141D+01 -0.119732D+00  0.214505D+00
                31            32            33            34            35 
      1   0.211088D+01 -0.349732D+00  0.191604D+00  0.127586D+01 -0.238239D+00
      2  -0.349732D+00 -0.243370D+01  0.136683D+01 -0.238239D+00  0.254069D+01
      3   0.191604D+00  0.136683D+01 -0.871419D+00  0.609842D-01 -0.197174D+01
                36            37            38            39            40 
      1   0.609842D-01 -0.148094D+01 -0.312764D+01  0.101087D+01 -0.281012D+01
      2  -0.197174D+01 -0.312764D+01 -0.591986D+00 -0.235245D+01 -0.265973D+00
      3  -0.583100D+01  0.101087D+01 -0.235245D+01 -0.118941D+01 -0.239699D+01
                41            42            43            44            45 
      1  -0.265973D+00 -0.239699D+01  0.110382D+01 -0.271288D+01 -0.989124D+00
      2   0.297722D+00 -0.882319D+00 -0.271288D+01 -0.176287D+01  0.362139D+01
      3  -0.882319D+00  0.439251D+01 -0.989124D+00  0.362139D+01  0.605693D+00
                46            47            48            49            50 
      1  -0.197245D+01  0.120751D+01 -0.105661D+01  0.615111D+00  0.227148D+01
      2   0.120751D+01  0.234262D+01  0.749917D+00  0.227148D+01  0.261351D+01
      3  -0.105661D+01  0.749917D+00  0.233839D+01  0.101516D+01  0.158603D+01
                51            52            53            54            55 
      1   0.101516D+01 -0.104739D+01  0.112561D+01  0.157888D+01 -0.440049D+01
      2   0.158603D+01  0.112561D+01  0.744872D+00 -0.298329D+01 -0.201523D+01
      3  -0.414587D+01  0.157888D+01 -0.298329D+01  0.233175D+01 -0.103944D+01
                56            57            58            59            60 
      1  -0.201523D+01 -0.103944D+01 -0.742925D+00 -0.101359D+01 -0.205474D+00
      2  -0.295444D+01 -0.882351D-01 -0.101359D+01  0.451202D+01 -0.141320D+01
      3  -0.882351D-01 -0.760123D+00 -0.205474D+00 -0.141320D+01  0.213355D-01
                61            62            63            64            65 
      1  -0.186185D+01 -0.430708D+00 -0.956067D-01 -0.170937D+00 -0.111747D+00
      2  -0.430708D+00 -0.322686D+01  0.181177D+01 -0.111747D+00 -0.370477D-01
      3  -0.956067D-01  0.181177D+01 -0.944831D+00  0.110519D+01  0.469083D-01
                66            67            68            69            70 
      1   0.110519D+01  0.345703D-01  0.106475D+00  0.422656D-01  0.134797D+01
      2   0.469083D-01  0.106475D+00  0.132689D+01  0.113305D+01  0.333067D+00
      3   0.430814D-01  0.422656D-01  0.113305D+01  0.977013D+00  0.156337D+00
                71            72            73            74            75 
      1   0.333067D+00  0.156337D+00  0.146268D+01  0.324437D+01 -0.132908D+00
      2   0.177102D+01  0.127238D+01  0.324437D+01  0.215833D+00  0.321809D+01
      3   0.127238D+01  0.805540D+01 -0.132908D+00  0.321809D+01  0.104819D+01
                76            77            78            79            80 
      1   0.372161D+01  0.845318D+00  0.325571D+01 -0.155467D+00  0.314251D+01
      2   0.845318D+00 -0.125830D+01  0.122072D+01  0.314251D+01  0.109810D+01
      3   0.325571D+01  0.122072D+01 -0.353223D+01  0.177957D+01 -0.363791D+01
                81            82            83            84            85 
      1   0.177957D+01  0.336885D+00  0.417935D+01 -0.766322D+00  0.391893D+01
      2  -0.363791D+01  0.417935D+01  0.235747D+00  0.284749D+01  0.328654D+00
      3  -0.253294D+00 -0.766322D+00  0.284749D+01  0.533082D+00  0.301219D+01
                86            87            88            89            90 
      1   0.328654D+00  0.301219D+01 -0.390667D+00  0.325678D+01  0.891990D+00
      2   0.118969D+01  0.425697D+00  0.325678D+01  0.136229D+01 -0.313093D+01
      3   0.425697D+00 -0.402416D+01  0.891990D+00 -0.313093D+01 -0.202189D+01
                91            92            93            94            95 
      1  -0.302121D-01  0.424748D+00 -0.111148D+01  0.120981D+01 -0.705933D+00
      2   0.424748D+00 -0.278034D+00  0.545424D-01 -0.705933D+00  0.986529D+00
      3  -0.111148D+01  0.545424D-01 -0.657565D+00  0.182723D+00 -0.172859D+01
                96            97            98            99           100 
      1   0.182723D+00 -0.164587D+01  0.657104D-01 -0.928231D+00 -0.183609D+01
      2  -0.172859D+01  0.657104D-01 -0.129788D+01  0.146765D+01 -0.194137D+01
      3   0.347956D+01 -0.928231D+00  0.146765D+01 -0.787122D+01 -0.587981D+00
               101           102           103           104           105 
      1  -0.194137D+01 -0.587981D+00 -0.218824D+01 -0.215434D+01 -0.777243D+00
      2  -0.233927D+01 -0.929636D+00 -0.215434D+01 -0.678820D+01 -0.231931D+01
      3  -0.929636D+00 -0.116842D+01 -0.777243D+00 -0.231931D+01 -0.169269D+01
               106           107           108           109           110 
      1  -0.190566D+00 -0.445161D+00 -0.890962D+00  0.466361D+01  0.328204D+01
      2  -0.445161D+00 -0.103489D+01 -0.102061D+01  0.328204D+01  0.428760D+01
      3  -0.890962D+00 -0.102061D+01 -0.157532D+01  0.159641D-01 -0.152085D+00
               111           112           113           114           115 
      1   0.159641D-01  0.241736D+01  0.206108D+01 -0.238492D-02  0.521715D+00
      2  -0.152085D+00  0.206108D+01  0.360917D+01 -0.345479D-01  0.421250D+00
      3   0.886657D+00 -0.238492D-02 -0.345479D-01  0.608806D+00  0.580009D+00
               116           117           118           119           120 
      1   0.421250D+00  0.580009D+00  0.814811D+00  0.274279D+00 -0.486617D+00
      2   0.614929D+00  0.682044D+00  0.274279D+00  0.551598D+00 -0.579835D+00
      3   0.682044D+00 -0.821334D-01 -0.486617D+00 -0.579835D+00  0.516756D+00
               121           122           123           124           125 
      1   0.989435D+00 -0.482647D+00 -0.102238D-01 -0.132809D+01  0.143253D+00
      2  -0.482647D+00  0.406893D+01 -0.238663D+01  0.143253D+00 -0.280322D+01
      3  -0.102238D-01 -0.238663D+01  0.270068D+01 -0.542574D+00  0.274349D+01
               126           127           128           129           130 
      1  -0.542574D+00 -0.282301D+01  0.111096D+01  0.134742D+01  0.141526D+01
      2   0.274349D+01  0.111096D+01 -0.121135D+01 -0.986459D+00 -0.167162D+01
      3  -0.370761D+01  0.134742D+01 -0.986459D+00 -0.131114D+01 -0.123450D+01
               131           132           133           134           135 
      1  -0.167162D+01 -0.123450D+01  0.301258D+01 -0.183342D+01 -0.203811D+01
      2   0.274645D+01  0.131082D+01 -0.183342D+01  0.225092D+01  0.199080D+01
      3   0.131082D+01  0.184886D+01 -0.203811D+01  0.199080D+01  0.364050D+01
               136           137           138           139           140 
      1  -0.666593D+01 -0.173625D+01 -0.175504D+01 -0.399160D+01 -0.169326D+01
      2  -0.173625D+01 -0.150215D+01 -0.772917D+00 -0.169326D+01 -0.188425D+01
      3  -0.175504D+01 -0.772917D+00 -0.156966D+01 -0.133428D+01 -0.753802D+00
               141           142           143           144           145 
      1  -0.133428D+01 -0.220204D+01 -0.816649D+00 -0.180601D+01  0.344918D+01
      2  -0.753802D+00 -0.816649D+00 -0.786648D+00 -0.237296D+00 -0.205498D+01
      3  -0.898006D+00 -0.180601D+01 -0.237296D+00 -0.140651D+01  0.947861D+00
               146           147           148           149           150 
      1  -0.205498D+01  0.947861D+00 -0.202732D+01  0.155079D+01 -0.908075D+00
      2   0.274890D+01 -0.161585D+01  0.155079D+01 -0.357185D+01  0.141428D+01
      3  -0.161585D+01  0.187585D+01 -0.908075D+00  0.141428D+01 -0.100665D+01
               151           152           153           154           155 
      1   0.809965D+00 -0.864885D+00  0.834034D+00 -0.467887D+01 -0.312036D+01
      2  -0.864885D+00  0.990306D+00 -0.846027D+00 -0.312036D+01 -0.294076D+01
      3   0.834034D+00 -0.846027D+00  0.164240D+01  0.594321D-01 -0.150676D+00
               156           157           158           159           160 
      1   0.594321D-01 -0.298586D+01 -0.256773D+01 -0.254061D+00 -0.123285D+01
      2  -0.150676D+00 -0.256773D+01 -0.400599D+01  0.152417D-02 -0.101513D+01
      3  -0.122502D+01 -0.254061D+00  0.152417D-02 -0.557331D+00 -0.752763D+00
               161           162           163           164           165 
      1  -0.101513D+01 -0.752763D+00 -0.146942D+01 -0.704368D-02  0.158192D+01
      2  -0.133451D+01 -0.272873D+00 -0.704368D-02 -0.520812D+00 -0.505834D+00
      3  -0.272873D+00 -0.504238D+00  0.158192D+01 -0.505834D+00 -0.174043D+01
               166           167           168           169           170 
      1   0.836421D+00 -0.479537D+00 -0.117852D+01  0.188656D+01 -0.543091D+00
      2  -0.479537D+00  0.129815D+01  0.101894D+01 -0.543091D+00  0.128591D+01
      3  -0.117852D+01  0.101894D+01  0.292060D+01 -0.220138D+01  0.108803D+01
               171 
      1  -0.220138D+01
      2   0.108803D+01
      3   0.654152D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.412393D+00 -0.523245D+00  0.862894D+00 -0.435591D+01  0.316732D+01
      2   0.665768D+01 -0.159550D+01  0.611836D+01 -0.486477D+01  0.406601D-01
      3  -0.617572D+01 -0.378336D+01  0.108985D+01  0.775487D+01  0.317854D+01
                 6             7             8             9            10 
      1  -0.371001D+01  0.223857D+01  0.312263D+00 -0.373433D+01 -0.232572D+01
      2  -0.897197D+00 -0.537162D+01 -0.337959D+01 -0.260302D+01  0.685683D+00
      3   0.250426D+01  0.370829D+01 -0.964843D+00  0.156451D+01  0.511301D+01
                11            12            13            14            15 
      1  -0.329881D+01 -0.957174D+00  0.137876D+01 -0.986471D+01 -0.260155D+01
      2   0.300797D+01 -0.918650D+01  0.776171D+01 -0.135086D+01 -0.518762D+00
      3   0.981712D+01 -0.244375D+01  0.744872D+01 -0.481083D+01 -0.614110D-01
                16            17            18            19            20 
      1  -0.221207D+01  0.641593D+01  0.742717D+01  0.127990D+01  0.481388D+01
      2  -0.730737D+01  0.178815D+01 -0.377053D+01  0.213051D+01  0.178531D+01
      3  -0.714269D+01  0.467396D+01  0.503258D+00 -0.641013D+01 -0.180870D+02
                21            22            23            24            25 
      1   0.107197D+00 -0.250530D+00  0.307031D+01 -0.192597D+01  0.232144D+01
      2   0.167409D+02 -0.524970D+00  0.262283D+01  0.225898D+00  0.369914D+01
      3  -0.191391D+01 -0.357233D+01 -0.133972D+01 -0.141904D+01  0.919833D+00
                26            27            28            29            30 
      1   0.211135D+01 -0.928921D+00  0.231693D+01 -0.161058D+01  0.195925D+01
      2   0.998526D-01  0.715948D+01  0.193220D+01 -0.404915D+01  0.775330D+00
      3  -0.427572D+01 -0.265145D+01 -0.120791D+01 -0.183619D+01  0.143923D+01
                31            32            33            34            35 
      1  -0.249692D+01 -0.143967D-01  0.185750D+01  0.922150D+00  0.463268D+01
      2  -0.422430D+01  0.152116D+01 -0.176450D+01 -0.507934D+01 -0.973666D-01
      3   0.372515D+01  0.683431D+01 -0.269450D+00  0.315389D+01 -0.121867D+01
                36            37            38            39            40 
      1   0.530866D+00 -0.337358D+00  0.562562D-01 -0.707572D+00  0.815410D+00
      2  -0.249006D+01 -0.959942D+00  0.478690D+01  0.663385D+01  0.463965D+01
      3   0.632521D-01 -0.461998D+01 -0.470958D+01 -0.371006D+01  0.431018D+01
                41            42            43            44            45 
      1   0.834278D+00 -0.312278D+01  0.577481D-01  0.496216D+01 -0.111721D+01
      2   0.855376D+00 -0.374381D+01 -0.290513D+01 -0.321960D+01 -0.182204D+01
      3  -0.967999D+00 -0.274336D+00 -0.305875D+01 -0.259019D+00  0.496457D+01
                46            47            48            49            50 
      1  -0.154300D+01 -0.310250D+01  0.201482D+00 -0.329614D+01 -0.512218D+01
      2  -0.552207D+01  0.896280D+00 -0.274236D+01  0.521835D+00  0.227048D+01
      3   0.749765D+01  0.161186D+01  0.239979D+01  0.446299D+01 -0.141582D+00
                51            52            53            54            55 
      1  -0.105919D+02 -0.943020D+00 -0.273626D+01  0.885878D+01  0.285456D+01
      2   0.474011D+01 -0.540453D+01  0.251897D+01  0.143183D+01 -0.251118D+01
      3   0.145424D+01  0.160985D-01 -0.278880D+00 -0.500229D+01 -0.127091D+02
                56            57            58            59            60 
      1   0.104338D+01  0.102543D+01  0.210461D+01  0.508296D+01 -0.668504D+01
      2  -0.240601D+01  0.163012D+01 -0.682415D+00 -0.214663D+01  0.611129D+00
      3  -0.699069D+01 -0.108429D+01  0.169910D+01 -0.572290D+01  0.269826D+00
                61            62            63            64            65 
      1   0.919914D+00  0.800248D+00  0.433259D+01 -0.729551D+00  0.628559D-01
      2  -0.305350D+01 -0.193511D+00 -0.116101D+01  0.747361D+00  0.850676D+00
      3  -0.433382D+01  0.167813D+01 -0.130864D+01 -0.120372D+00 -0.100102D+01
                66            67            68            69            70 
      1   0.147462D+00  0.515375D-01  0.308198D+00 -0.302280D+00  0.819661D+00
      2   0.335938D+00 -0.118664D+00  0.263663D+00  0.134031D+00 -0.410108D+01
      3   0.212714D+00  0.908999D+00 -0.277460D+00 -0.336313D+00  0.172159D+01
                71            72            73            74            75 
      1   0.320361D+01 -0.493511D+01 -0.876771D+00 -0.284532D+01 -0.242800D+01
      2  -0.489988D+00  0.270940D+01  0.153042D+01 -0.722545D+01 -0.164295D+01
      3  -0.444303D+00 -0.350841D+00  0.105968D+02  0.162244D+01  0.824608D+01
                76            77            78            79            80 
      1  -0.310531D+01 -0.285192D+00  0.118888D+01 -0.389457D+01  0.491523D+01
      2  -0.751099D+01 -0.284948D+01  0.996331D+01 -0.863462D+01  0.109618D+02
      3   0.902422D+01 -0.330256D+01  0.599495D+01  0.833417D+01  0.547176D+01
                81            82            83            84            85 
      1   0.186397D+01  0.500426D+01  0.417017D+01  0.541324D+01  0.502583D+01
      2   0.915487D+00  0.315789D+00 -0.119034D+02  0.284825D+01 -0.107782D+02
      3  -0.763129D+01  0.539050D+01 -0.810149D+01  0.648827D+01 -0.248206D+01
                86            87            88            89            90 
      1   0.363495D+01 -0.697970D+01  0.589019D+01 -0.827873D+00 -0.897890D+01
      2  -0.106858D+01  0.829023D+00 -0.294208D+01  0.220487D-01  0.283856D+01
      3   0.204258D+01 -0.354890D+01  0.528971D+01 -0.300912D+01 -0.567191D+01
                91            92            93            94            95 
      1  -0.185333D+01  0.695925D+00 -0.457642D+00  0.217745D+01 -0.452813D+01
      2   0.172955D-01  0.109037D+01 -0.582954D+00  0.323170D+01 -0.630034D+00
      3   0.122057D+00 -0.163239D+01  0.521128D+00 -0.796362D+00  0.174257D+01
                96            97            98            99           100 
      1   0.519285D+01 -0.138254D+01  0.599018D+01 -0.953438D+01  0.225951D+01
      2  -0.176877D+01 -0.456792D+01 -0.775418D+00  0.219480D+01 -0.259765D+01
      3  -0.149271D+01  0.110976D+01 -0.980452D+00  0.279896D+01  0.183596D+01
               101           102           103           104           105 
      1   0.260054D+01 -0.590382D+00  0.253607D+01  0.761390D+01 -0.108161D+01
      2  -0.200425D+01  0.133661D+01 -0.384527D+01 -0.217978D+01  0.238207D+00
      3  -0.379157D+00 -0.142543D+00  0.414281D+01 -0.190005D+01 -0.362674D+00
               106           107           108           109           110 
      1  -0.454452D+00  0.987476D+00 -0.358700D+00 -0.145845D+01 -0.562378D+00
      2  -0.612930D+00 -0.448914D+00 -0.675817D+00  0.163858D+01  0.157725D+01
      3   0.540434D+00  0.142870D+00  0.110207D+01  0.112822D+02  0.360409D+01
               111           112           113           114           115 
      1  -0.227471D+01 -0.921538D+00 -0.289835D+00 -0.166447D+01 -0.124112D+01
      2   0.169690D+01  0.869133D+00  0.104144D+01  0.818280D+00 -0.599674D-02
      3   0.328887D+00  0.471165D+01  0.369215D+01  0.161907D-01  0.141344D+01
               116           117           118           119           120 
      1  -0.434296D+00  0.120138D+00  0.106413D-01 -0.360443D+00 -0.251349D+00
      2   0.703712D+00  0.380819D+00  0.252213D+01  0.149730D+01 -0.962646D+00
      3   0.182649D+00  0.796436D+00  0.229525D+01  0.143544D+01 -0.166049D+01
               121           122           123           124           125 
      1   0.170859D-01 -0.761260D+00 -0.296881D+01  0.198845D+00  0.628461D+00
      2   0.182558D+01  0.567538D+01 -0.689472D+01 -0.171886D+01 -0.642064D+01
      3   0.224585D+01  0.978056D+01 -0.609562D+01 -0.220723D+01 -0.691631D+01
               126           127           128           129           130 
      1   0.286458D+01 -0.163169D+01  0.100517D+01  0.207647D+01  0.163606D+01
      2   0.847363D+01 -0.380965D+01  0.308747D+01  0.511037D+01  0.287403D+01
      3   0.622147D+01  0.370294D+00 -0.338666D+01 -0.157140D+01 -0.148494D+01
               131           132           133           134           135 
      1  -0.136068D+01 -0.360288D+01  0.203423D+01 -0.526977D+00 -0.516985D+01
      2  -0.388643D+01 -0.585761D+01  0.369686D+01 -0.535475D+01 -0.106605D+02
      3   0.590657D+01  0.234172D+01 -0.135210D+01  0.514313D+01  0.368610D+01
               136           137           138           139           140 
      1   0.198075D+01  0.188481D+01  0.942499D+00  0.128133D+01  0.203068D+01
      2   0.161664D+01  0.128872D+01  0.522029D+01  0.148755D+01  0.127402D+01
      3  -0.852989D+01 -0.737424D+01 -0.344727D+01 -0.511993D+01 -0.736822D+01
               141           142           143           144           145 
      1  -0.396096D+00  0.139771D+01  0.155331D+01  0.577378D+00 -0.186760D+01
      2   0.285187D+01  0.223066D+01  0.383497D+00  0.320230D+01 -0.814830D+01
      3  -0.265133D+01 -0.352158D+01 -0.334105D+01 -0.185040D+01 -0.937185D+01
               146           147           148           149           150 
      1   0.244860D+01  0.127656D+01  0.121521D+01 -0.335439D+01 -0.934729D+00
      2   0.492771D+01 -0.193574D+01  0.496566D+01 -0.411818D+01  0.205637D+01
      3   0.480642D+01 -0.285008D+01  0.680516D+01 -0.592756D+01  0.294423D+01
               151           152           153           154           155 
      1   0.151809D-01  0.138298D+01  0.113028D+01 -0.442483D+01 -0.422919D+01
      2  -0.337677D+01  0.244690D+01 -0.275437D+01  0.575361D+01  0.424286D+01
      3  -0.266077D+01  0.217977D+01 -0.228034D+01  0.236943D+01 -0.233357D+01
               156           157           158           159           160 
      1  -0.337654D+01 -0.400678D+01 -0.531807D+01 -0.249988D+01 -0.211164D+01
      2   0.402559D+01  0.465031D+01  0.360680D+01  0.220108D+01  0.167388D+01
      3   0.862570D-02  0.195033D+01 -0.334875D+01  0.348789D+00  0.648662D+00
               161           162           163           164           165 
      1  -0.854060D+00 -0.177511D+01  0.175415D+01 -0.224914D+01 -0.296911D+01
      2   0.141141D+01  0.233042D+01  0.422128D-01  0.680622D+00  0.179619D+01
      3  -0.117930D+01  0.576982D+00  0.122940D+01 -0.182395D+01 -0.244781D+01
               166           167           168           169           170 
      1  -0.184756D+01  0.462053D+01  0.361290D+01 -0.353385D+01  0.602553D+01
      2  -0.277609D+00 -0.941824D+00 -0.322396D+01 -0.152843D+01 -0.100041D+01
      3  -0.424797D+00  0.297421D+01  0.267927D+01 -0.257895D+01  0.339540D+01
               171 
      1   0.936379D+01
      2  -0.774107D+01
      3   0.446956D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.848461D+01 -0.175790D+01 -0.321070D+01  0.247098D+01 -0.996676D+01
      2  -0.392540D+01 -0.234109D+00 -0.161288D+00 -0.254848D+01  0.157981D+02
      3  -0.455922D+01  0.199201D+01  0.337199D+01  0.774971D-01 -0.583131D+01
      4  -0.643086D+01  0.136919D+02  0.391347D+01  0.749829D+01 -0.700549D+01
      5  -0.633012D+01  0.467418D+01  0.127665D+02  0.374302D+01 -0.470082D+01
      6   0.322495D+01  0.183734D+00 -0.109778D+01 -0.133288D+01  0.817523D+01
                 6             7             8             9            10 
      1  -0.513945D+01  0.230807D+01 -0.449852D+01 -0.979518D+01 -0.514689D+02
      2   0.199909D+01  0.406705D+00  0.193425D+01 -0.286399D+01  0.299683D+02
      3   0.314036D+01 -0.271477D+01  0.256427D+01  0.126592D+02  0.215006D+02
      4  -0.250501D+01  0.334203D+01  0.241176D+01 -0.374925D+01 -0.401692D+01
      5   0.471946D+00  0.690020D+01 -0.400521D+01 -0.411720D+01 -0.185216D+02
      6   0.807416D+01 -0.113647D+01  0.940174D+01  0.861090D+01  0.295499D+01
                11            12            13            14            15 
      1   0.371876D+00 -0.873467D+01 -0.686084D+01  0.730542D+00  0.786047D+01
      2  -0.572741D+01  0.851344D+01  0.244074D+01 -0.554849D+00 -0.161427D+01
      3   0.535553D+01  0.221236D+00  0.442010D+01 -0.175693D+00 -0.624620D+01
      4  -0.146544D+02  0.809491D+00  0.380165D+01 -0.272829D+01  0.111407D+01
      5   0.419628D+00 -0.184149D+02 -0.242930D+01  0.373891D+00 -0.117305D+01
      6  -0.480567D+01  0.120474D+01 -0.294931D+00 -0.557410D+01  0.403015D+00
                16            17            18            19            20 
      1  -0.161045D+02  0.784135D+01 -0.902217D+00  0.100699D+03  0.181719D+01
      2   0.804290D+01 -0.760106D+01  0.859305D+00 -0.551238D+02  0.267748D+01
      3   0.806159D+01 -0.240290D+00  0.429115D-01 -0.455747D+02 -0.449467D+01
      4  -0.200778D+01 -0.676969D+01  0.168221D+01  0.203620D+00  0.245575D+02
      5  -0.173553D+01  0.337759D+01 -0.658932D+01  0.236914D+02 -0.539736D+00
      6   0.216348D+01 -0.202268D+01 -0.532622D+01 -0.526471D+01  0.265592D+01
                21            22            23            24            25 
      1   0.153149D+02  0.362005D+01  0.943365D+01 -0.158184D+01  0.130262D+02
      2  -0.120643D+02 -0.287663D+01 -0.144485D+00  0.655095D+00 -0.103916D+02
      3  -0.325060D+01 -0.743424D+00 -0.928916D+01  0.926743D+00 -0.263454D+01
      4  -0.839963D+00  0.213212D+02  0.154023D+01  0.538624D+01 -0.109721D+01
      5   0.285423D+02 -0.107130D+01  0.437262D+01  0.403499D+00  0.271020D+02
      6  -0.249801D+01  0.320429D+01 -0.454544D+00  0.499890D+01 -0.254116D+01
                26            27            28            29            30 
      1  -0.131756D+01  0.121952D+02 -0.605099D+01  0.433773D+01  0.215534D+01
      2   0.107058D+01 -0.135582D+02  0.411589D+01 -0.487252D+01 -0.106604D+01
      3   0.246983D+00  0.136297D+01  0.193510D+01  0.534786D+00 -0.108931D+01
      4   0.580138D+01 -0.111330D+01  0.104127D+01  0.317410D+00 -0.663260D-01
      5  -0.202887D+00  0.171636D+02  0.243899D+01  0.283006D+00 -0.279162D-01
      6   0.510702D+01 -0.173802D+01  0.146277D+01 -0.673949D+00 -0.208912D+01
                31            32            33            34            35 
      1  -0.560379D+01  0.946458D+01 -0.652202D+01  0.148566D-01 -0.956836D+01
      2   0.398542D+01 -0.156445D+02  0.509883D+01 -0.600522D+00  0.166813D+02
      3   0.161838D+01  0.617995D+01  0.142320D+01  0.585665D+00 -0.711292D+01
      4  -0.319879D+01 -0.219924D+01  0.155829D+01 -0.380880D+00 -0.471491D+00
      5  -0.517796D+00  0.405972D+00 -0.356239D+01 -0.238416D+01 -0.102235D+01
      6   0.138542D+01  0.230017D+01 -0.355166D+01 -0.748968D-01 -0.161414D+01
                36            37            38            39            40 
      1   0.886749D+01  0.182025D+01  0.794215D+01 -0.456327D+01  0.130953D+02
      2   0.105558D+02 -0.107033D+01 -0.187757D+01  0.306971D+01 -0.410153D+01
      3  -0.194233D+02 -0.749918D+00 -0.606458D+01  0.149355D+01 -0.899377D+01
      4   0.699630D+00  0.114022D+02 -0.294839D+00  0.461048D+01 -0.892924D+00
      5  -0.497957D+01 -0.528617D+01  0.532970D+01  0.212973D+01  0.981693D+01
      6  -0.922598D+01 -0.287548D+01  0.448635D+01  0.825168D+00  0.346827D+01
                41            42            43            44            45 
      1   0.478732D+00  0.669552D+01 -0.344232D+01  0.667976D+01  0.349115D+01
      2   0.319042D+01 -0.404940D+01  0.143009D+01 -0.235414D+01 -0.584375D+01
      3  -0.366915D+01 -0.264612D+01  0.201224D+01 -0.432562D+01  0.235260D+01
      4  -0.553428D+00  0.287031D+01  0.813513D+01  0.209614D+01 -0.814118D+01
      5   0.378904D+01 -0.873512D+01  0.361836D+01 -0.871508D+01  0.311462D+01
      6   0.412406D+01 -0.544692D+01 -0.216744D+01 -0.545159D+01  0.307310D+01
                46            47            48            49            50 
      1  -0.452421D+01  0.359429D+01  0.724360D+01  0.244291D+01  0.629853D+01
      2  -0.715848D+00 -0.665518D+01 -0.916971D+00 -0.716420D+01 -0.106656D+02
      3   0.524006D+01  0.306090D+01 -0.632663D+01  0.472128D+01  0.436710D+01
      4  -0.148073D+01 -0.112457D+02 -0.338435D+01 -0.648541D+01 -0.806348D+01
      5   0.411427D+01 -0.537903D+01 -0.651840D+01 -0.442850D+01 -0.664918D+01
      6   0.957525D+00 -0.891824D+01 -0.520767D+01 -0.814621D+01 -0.105914D+02
                51            52            53            54            55 
      1  -0.760202D+01  0.558312D+01 -0.595464D+01  0.622928D+01  0.504658D+01
      2  -0.104961D+02 -0.167174D+01 -0.662907D+01  0.965128D+01 -0.875802D+01
      3   0.180981D+02 -0.391138D+01  0.125837D+02 -0.158806D+02  0.371144D+01
      4  -0.491917D+01 -0.124429D+01 -0.280488D+01  0.125486D+01 -0.178518D+02
      5   0.398870D+01 -0.233692D+01  0.149007D+01 -0.609807D+01 -0.121094D+01
      6  -0.217336D+01 -0.222802D+01  0.490003D-01  0.653236D+01 -0.348860D+01
                56            57            58            59            60 
      1   0.195428D+01 -0.226834D+00  0.365800D+01 -0.207587D+02  0.603461D+01
      2  -0.937963D+01  0.491144D+00 -0.631901D+01  0.308112D+02 -0.294980D+01
      3   0.742536D+01 -0.264310D+00  0.266101D+01 -0.100525D+02 -0.308481D+01
      4  -0.586367D+01 -0.287837D+01  0.258960D+00 -0.446396D+01 -0.202296D+01
      5  -0.585248D+00  0.334289D+01 -0.113523D+00 -0.125693D+01  0.188124D+01
      6  -0.180197D+01 -0.940532D+00 -0.177959D+01 -0.490978D+01  0.914265D+01
                61            62            63            64            65 
      1  -0.103773D+01  0.907846D+01 -0.842856D+01  0.319844D+00 -0.349356D+00
      2  -0.475033D+00 -0.142910D+02  0.288588D+01 -0.318582D+01 -0.147284D+00
      3   0.151276D+01  0.521250D+01  0.554268D+01  0.286598D+01  0.496639D+00
      4  -0.549227D+01 -0.415503D+01  0.263567D+00 -0.349540D+00  0.220395D+01
      5   0.344294D+01  0.182355D+01 -0.238791D+01  0.988344D+00  0.107181D+01
      6  -0.107890D+01  0.112249D+02 -0.624032D+01  0.201358D+01  0.166605D+00
                66            67            68            69            70 
      1   0.433152D+00  0.312693D+00 -0.568765D+01 -0.354838D+01  0.638496D+00
      2  -0.615845D+00 -0.206442D+00  0.306619D+01  0.110395D+01 -0.437147D+00
      3   0.182693D+00 -0.106251D+00  0.262147D+01  0.244443D+01 -0.201349D+00
      4   0.231271D+01  0.166147D+01  0.509834D+00  0.263715D+00  0.161558D+01
      5   0.607137D+01  0.712923D+00  0.460562D+00  0.517750D+00  0.573789D+01
      6   0.494131D+00  0.221628D+00  0.464322D+01  0.795878D+01  0.735226D+00
                71            72            73            74            75 
      1  -0.473349D+01 -0.180927D+02 -0.109623D+02 -0.161131D+02 -0.378610D+01
      2   0.112151D+01 -0.146075D+02  0.997788D+01  0.998899D+01  0.563612D+01
      3   0.361198D+01  0.327002D+02  0.984444D+00  0.612413D+01 -0.185002D+01
      4   0.788774D+00  0.203115D+00 -0.170079D+02 -0.673859D+00 -0.153822D+02
      5   0.102697D+01  0.476701D+01 -0.153147D+01 -0.171228D+02 -0.761873D+01
      6   0.766659D+01  0.158941D+02 -0.519007D+01  0.364621D+01  0.219901D+00
                76            77            78            79            80 
      1  -0.215239D+02 -0.331955D+00 -0.197865D+02 -0.375662D+01 -0.184717D+02
      2   0.135554D+02  0.766403D+00  0.101973D+02  0.618351D+01  0.849315D+01
      3   0.796844D+01 -0.434448D+00  0.958919D+01 -0.242690D+01  0.997860D+01
      4  -0.320293D+01  0.381808D+01 -0.904661D+00 -0.182391D+02  0.893160D+00
      5  -0.210310D+02 -0.360134D+01  0.133306D+02 -0.114316D+02  0.147298D+02
      6   0.325541D+01  0.190493D+01 -0.876333D+01  0.358807D+01 -0.935314D+01
                81            82            83            84            85 
      1  -0.234342D+01  0.389622D+01 -0.185809D+02  0.381461D+01 -0.186738D+02
      2  -0.206920D+01 -0.103224D+02  0.185344D+01 -0.108373D+02 -0.240769D+00
      3   0.441261D+01  0.642614D+01  0.167275D+02  0.702266D+01  0.189145D+02
      4   0.153610D+02 -0.123668D+02 -0.138771D+02 -0.480795D+01 -0.133234D+02
      5   0.376903D+01  0.161117D+00  0.954851D+00 -0.457022D+01 -0.181759D+01
      6   0.541961D-01  0.725819D+01 -0.699944D+01  0.614684D+01 -0.673260D+01
                86            87            88            89            90 
      1  -0.251320D+01 -0.247365D+01  0.147072D+01 -0.381209D+01 -0.226027D+01
      2  -0.328621D+01  0.999904D+01 -0.112946D+02  0.727031D+01  0.138361D+02
      3   0.579942D+01 -0.752539D+01  0.982384D+01 -0.345822D+01 -0.115759D+02
      4  -0.398139D+01 -0.728874D+01 -0.875836D+01 -0.994221D+01  0.916253D+01
      5  -0.350810D+01  0.176759D+02 -0.532870D+01  0.151910D+02  0.829448D+01
      6  -0.127163D+01  0.570215D+01  0.685820D+01  0.626075D+01 -0.804165D+01
                91            92            93            94            95 
      1  -0.308503D+00 -0.630741D+00  0.392065D-01 -0.566664D+00 -0.465363D+01
      2  -0.395674D+01  0.122647D+01 -0.154425D+01  0.244338D+01 -0.130896D+01
      3   0.426524D+01 -0.595724D+00  0.150504D+01 -0.187671D+01  0.596259D+01
      4  -0.251532D+00  0.208230D+01  0.733482D+00  0.148944D+01 -0.954649D-01
      5   0.165541D+01 -0.122215D+01  0.783682D+01 -0.300356D+01  0.227328D+01
      6  -0.822088D+00  0.105666D+01  0.538139D+00  0.259152D+01 -0.339001D+01
                96            97            98            99           100 
      1   0.753906D+01 -0.195922D+01  0.280026D+01 -0.206903D+02  0.391507D+00
      2   0.843626D+01 -0.185595D+01  0.442519D+01 -0.192340D+02  0.442941D+01
      3  -0.159753D+02  0.381517D+01 -0.722545D+01  0.399243D+02 -0.482092D+01
      4   0.190393D+01  0.753474D+00  0.174282D+01 -0.110139D+01  0.861188D+01
      5  -0.415997D+01  0.695126D+01 -0.942728D+00  0.843977D+01  0.489418D+01
      6   0.565091D+01 -0.126550D+00  0.571280D+01  0.160970D+00  0.549719D+01
               101           102           103           104           105 
      1  -0.316432D+01 -0.218841D+01 -0.316622D+01 -0.174467D+02 -0.695779D+01
      2   0.673166D+01  0.103048D+01  0.658240D+01  0.274642D+02  0.668450D+01
      3  -0.356734D+01  0.115792D+01 -0.341618D+01 -0.100175D+02  0.273286D+00
      4   0.115037D+02  0.409681D+01  0.110530D+02  0.149881D+02  0.493619D+01
      5   0.582215D+01  0.488478D+01  0.530000D+01  0.630261D+01  0.414750D+01
      6   0.727382D+01  0.540911D+01  0.626287D+01  0.208737D+02  0.125874D+02
               106           107           108           109           110 
      1  -0.228760D+01 -0.339867D+01 -0.575961D+01  0.193927D+01 -0.310192D+01
      2   0.280187D+00  0.208195D+01  0.171421D+01  0.913277D+01  0.143898D+02
      3   0.200741D+01  0.131672D+01  0.404540D+01 -0.110720D+02 -0.112879D+02
      4   0.152855D+01  0.229825D+01  0.301477D+01  0.217719D+02  0.195878D+02
      5   0.243406D+01  0.274286D+01  0.324170D+01 -0.235927D+00 -0.190437D+00
      6   0.349637D+01  0.828168D+01  0.580665D+01  0.171985D+01  0.111211D+01
               111           112           113           114           115 
      1   0.289791D-01 -0.147940D+01 -0.543290D+01 -0.430881D-01 -0.258733D+00
      2  -0.338714D+00  0.809011D+01  0.150065D+02  0.233390D+00  0.126536D+01
      3   0.309735D+00 -0.661071D+01 -0.957365D+01 -0.190302D+00 -0.100663D+01
      4   0.388831D+00  0.122760D+02  0.123292D+02  0.170875D+00  0.264710D+01
      5   0.204733D+01 -0.214704D+00  0.166981D+00  0.942947D+00  0.275791D+01
      6   0.315829D+01  0.831464D+00  0.109729D+01  0.273183D+01  0.332570D+01
               116           117           118           119           120 
      1  -0.817946D+00 -0.927023D+00 -0.272098D+01 -0.188846D+01  0.401784D+01
      2   0.193985D+01  0.126770D+01  0.167654D+01  0.119506D+01 -0.141732D+01
      3  -0.112190D+01 -0.340672D+00  0.104444D+01  0.693402D+00 -0.260052D+01
      4   0.250196D+01  0.304487D+01  0.173898D+01  0.122212D+01  0.187994D+00
      5   0.187979D+01  0.469559D+00  0.993664D+00  0.881103D+00  0.653792D+00
      6   0.427527D+01  0.272253D+00 -0.142776D+01 -0.129039D+01  0.100946D+01
               121           122           123           124           125 
      1  -0.370501D+01 -0.858705D+01  0.808656D+01  0.619886D+01  0.827912D+01
      2   0.135718D+01  0.116228D+02 -0.538794D+01 -0.311925D+01 -0.593247D+01
      3   0.234782D+01 -0.303579D+01 -0.269862D+01 -0.307961D+01 -0.234666D+01
      4   0.658162D+01 -0.156285D+02  0.893914D+01 -0.304101D+01  0.105388D+02
      5  -0.113251D+01  0.937121D+01 -0.115958D+02  0.569724D+01 -0.110209D+02
      6   0.646230D+00 -0.110878D+02  0.110931D+02 -0.130132D+01  0.114951D+02
               126           127           128           129           130 
      1  -0.817634D+01  0.153420D+02 -0.446900D+01 -0.616220D+01 -0.531894D+01
      2   0.637170D+00 -0.662502D+01 -0.485845D+00  0.177603D+01 -0.810974D+00
      3   0.753917D+01 -0.871694D+01  0.495484D+01  0.438616D+01  0.612992D+01
      4  -0.103163D+02 -0.958652D+01  0.971887D+01  0.772407D+01  0.124256D+02
      5   0.142001D+02 -0.828046D+01  0.665834D+01  0.993617D+01  0.771750D+01
      6  -0.120036D+02  0.384625D+01 -0.248955D+01 -0.289709D+01 -0.360020D+01
               131           132           133           134           135 
      1   0.182792D+01  0.317760D+01 -0.129067D+02  0.422567D+01  0.332713D+01
      2   0.522236D+01  0.995531D+00  0.524743D+01  0.168361D+01 -0.280969D+01
      3  -0.705029D+01 -0.417313D+01  0.765932D+01 -0.590928D+01 -0.517438D+00
      4  -0.155351D+02 -0.843441D+01  0.134089D+02 -0.132993D+02 -0.115995D+02
      5  -0.753345D+01 -0.997746D+01  0.141208D+02 -0.109222D+02 -0.204995D+02
      6   0.566440D+01  0.744647D+01 -0.531027D+01  0.802843D+01  0.963899D+01
               136           137           138           139           140 
      1   0.436682D+02  0.112598D+02  0.106682D+02  0.230332D+02  0.817016D+01
      2  -0.255961D+02 -0.731032D+01 -0.849032D+01 -0.136630D+02 -0.424969D+01
      3  -0.180721D+02 -0.394951D+01 -0.217787D+01 -0.937018D+01 -0.392047D+01
      4   0.810883D+01  0.994753D+01  0.370488D+01  0.109408D+02  0.116090D+02
      5   0.154423D+02  0.570054D+01  0.124440D+02  0.100721D+02  0.509332D+01
      6   0.144795D+01  0.119036D+01  0.173063D+00  0.177640D+01  0.242104D+01
               141           142           143           144           145 
      1   0.627618D+01  0.123133D+02  0.437583D+01  0.720103D+01 -0.860065D+01
      2  -0.534677D+01 -0.968320D+01 -0.353571D+01 -0.662708D+01  0.722083D+01
      3  -0.929407D+00 -0.263006D+01 -0.840118D+00 -0.573951D+00  0.137982D+01
      4   0.380410D+01  0.388569D+01  0.396193D+01  0.141222D+01 -0.681046D+01
      5   0.686568D+01  0.138065D+02  0.272517D+01  0.958549D+01  0.809860D+01
      6   0.300932D+01  0.366235D+00  0.336183D+01  0.922425D+00 -0.653531D+01
               146           147           148           149           150 
      1   0.127244D+02 -0.819833D+01  0.972966D+01 -0.137930D+02  0.761662D+01
      2  -0.107901D+02  0.289582D+01 -0.750707D+01  0.158706D+02 -0.506905D+01
      3  -0.193426D+01  0.530251D+01 -0.222259D+01 -0.207760D+01 -0.254757D+01
      4   0.391596D+01 -0.527244D+00  0.605553D+01 -0.505939D-01  0.628657D+00
      5  -0.305050D+01  0.186441D+01 -0.379601D+01  0.217427D+01 -0.180426D+01
      6   0.101457D+02 -0.874668D+01  0.608687D+01 -0.123939D+02  0.827170D+01
               151           152           153           154           155 
      1  -0.467072D+01  0.662130D+01 -0.712060D+01  0.196973D+02  0.866425D+01
      2   0.237795D+01 -0.367848D+01  0.455969D-01 -0.127358D+01  0.563364D+01
      3   0.229277D+01 -0.294282D+01  0.707500D+01 -0.184237D+02 -0.142979D+02
      4  -0.828176D+00  0.125923D+01 -0.179348D+01  0.241080D+02  0.208897D+02
      5   0.357820D+01 -0.206441D+01 -0.164799D-01 -0.704381D+01 -0.475864D+01
      6  -0.518854D+01  0.722416D+01 -0.647833D+01 -0.394622D+01 -0.379356D+01
               156           157           158           159           160 
      1   0.185063D+01  0.872681D+01  0.166115D+01  0.141799D+01  0.535209D+01
      2   0.229848D+01  0.486646D+01  0.133533D+02  0.506945D+00  0.117840D+01
      3  -0.414912D+01 -0.135933D+02 -0.150144D+02 -0.192493D+01 -0.653049D+01
      4   0.450869D+00  0.193787D+02  0.216950D+02  0.916134D+00  0.635283D+01
      5   0.631691D+01 -0.464480D+01 -0.339866D+01  0.208086D+01  0.335071D+01
      6   0.366238D+01 -0.293755D+01 -0.567791D+01  0.391962D+01  0.189411D+01
               161           162           163           164           165 
      1   0.145030D+01  0.237228D+01  0.415385D+01  0.168739D+00 -0.304622D+01
      2   0.297778D+01 -0.573541D+00 -0.637936D+01  0.239399D+01  0.901622D+01
      3  -0.442808D+01 -0.179874D+01  0.222550D+01 -0.256273D+01 -0.596999D+01
      4   0.664912D+01  0.325583D+01  0.125077D+01  0.404882D+01  0.246805D-01
      5   0.813585D+00  0.139922D+01 -0.995055D+01  0.212460D+01  0.127348D+02
      6   0.197427D+01  0.269593D+01 -0.832999D+00 -0.114470D+01  0.635673D+00
               166           167           168           169           170 
      1  -0.158058D+01 -0.279011D+00 -0.176404D+01 -0.320632D+01  0.506740D+00
      2   0.489602D+01 -0.354708D+01 -0.956825D+01  0.103916D+02 -0.637180D+01
      3  -0.331544D+01  0.382609D+01  0.113323D+02 -0.718533D+01  0.586506D+01
      4   0.297723D+01 -0.410019D+01 -0.232942D+01 -0.580205D+00 -0.350074D+01
      5   0.683810D+01 -0.413527D+01 -0.112985D+02  0.143350D+02 -0.482045D+01
      6  -0.819146D+00  0.521845D+01  0.336689D+01  0.810453D+00  0.545605D+01
               171 
      1  -0.880177D+01
      2  -0.228806D+02
      3   0.316823D+02
      4  -0.154032D+01
      5  -0.256692D+02
      6  -0.353640D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.138885D+01      0.353011D+01      0.117752D+02
   x         -0.138051D+01     -0.350890D+01     -0.117044D+02
   y          0.120940D+00      0.307399D+00      0.102537D+01
   z          0.920778D-01      0.234038D+00      0.780668D+00

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.775835D+02      0.114967D+02      0.127918D+02
   aniso      0.170392D+02      0.252495D+01      0.280938D+01
   xx         0.873560D+02      0.129448D+02      0.144031D+02
   yx         0.237664D+01      0.352182D+00      0.391856D+00
   yy         0.740382D+02      0.109713D+02      0.122073D+02
   zx         0.408341D+01      0.605099D+00      0.673264D+00
   zy         0.101509D+01      0.150421D+00      0.167366D+00
   zz         0.713563D+02      0.105739D+02      0.117651D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.807053D+02      0.119593D+02      0.133065D+02
   aniso      0.171142D+02      0.253606D+01      0.282174D+01
   xx         0.906162D+02      0.134279D+02      0.149406D+02
   yx         0.208427D+01      0.308857D+00      0.343650D+00
   yy         0.770780D+02      0.114218D+02      0.127084D+02
   zx         0.408728D+01      0.605673D+00      0.673902D+00
   zy         0.107134D+01      0.158756D+00      0.176640D+00
   zz         0.744216D+02      0.110281D+02      0.122705D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     8         -1.55437010         -1.74497195         -2.18063241
     6          0.37768643         -0.15391781         -2.68318866
     8          1.24977350          0.13306867         -4.75163775
     6          1.11616825          1.25650837         -0.26329880
     6         -0.00310995         -0.40101639          1.83007081
     6         -2.29324872         -1.53288588          0.43907627
     8         -0.07542417          3.66815660         -0.31080882
     1          3.16790422          1.44562121         -0.12806063
     6         -0.76986026          1.03577573          4.20354551
     6          1.89345626         -2.49931554          2.46239409
     1         -3.94135709         -0.29897836          0.54428798
     1         -2.79563854         -3.41649324          1.09591365
     1          0.43444072          4.51892883         -1.84140311
     1         -2.05346140          2.58054691          3.76304098
     1          0.88550229          1.82725366          5.14449394
     1         -1.70058522         -0.23901202          5.53418525
     1          2.44070756         -3.57130167          0.78601799
     1          1.07255014         -3.82032819          3.81599103
     1          3.60355101         -1.70715325          3.29857708

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.138885D+01      0.353011D+01      0.117752D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.138885D+01      0.353011D+01      0.117752D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.775835D+02      0.114967D+02      0.127918D+02
   aniso      0.170392D+02      0.252495D+01      0.280938D+01
   xx         0.722483D+02      0.107061D+02      0.119121D+02
   yx         0.179840D+01      0.266495D+00      0.296516D+00
   yy         0.742555D+02      0.110035D+02      0.122431D+02
   zx        -0.524639D+01     -0.777434D+00     -0.865012D+00
   zy        -0.295332D+01     -0.437636D+00     -0.486936D+00
   zz         0.862468D+02      0.127805D+02      0.142202D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.807053D+02      0.119593D+02      0.133065D+02
   aniso      0.171142D+02      0.253606D+01      0.282174D+01
   xx         0.753206D+02      0.111614D+02      0.124187D+02
   yx         0.182967D+01      0.271129D+00      0.301672D+00
   yy         0.772400D+02      0.114458D+02      0.127352D+02
   zx        -0.523770D+01     -0.776146D+00     -0.863579D+00
   zy        -0.268113D+01     -0.397302D+00     -0.442058D+00
   zz         0.895552D+02      0.132707D+02      0.147657D+02

 ----------------------------------------------------------------------
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 JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING,
 YOU FIND OUT IT'S YOUR LEASH.
 Job cpu time:       0 days  3 hours 22 minutes  6.5 seconds.
 Elapsed time:       0 days  0 hours 12 minutes 39.9 seconds.
 File lengths (MBytes):  RWF=    230 Int=      0 D2E=      0 Chk=      9 Scr=      2
 Normal termination of Gaussian 16 at Fri Jul 23 18:31:06 2021.
